(4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane

C69H82N14O7 — CID 157442301

IUPAC(4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane
SMILESC.CC[C@]12C=C(C)n3c(c(CCN)c4ccccc43)[C@H]1N(C#N)CCC2.CC[C@]12C=C(C)n3c(c(CCN=[N+]=[N-])c4ccccc43)[C@H]1N(C#N)CCC2.CC[C@]12C=C(C)n3c(c(CCNC(C)=O)c4ccccc43)[C@H]1N(C#N)CCC2.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H28N4O.C21H24N6.C21H26N4.3CO2.CH4/c1-4-23-11-7-13-26(15-24)22(23)21-19(10-12-25-17(3)28)18-8-5-6-9-20(18)27(21)16(2)14-23;1-3-21-10-6-12-26(14-22)20(21)19-17(9-11-24-25-23)16-7-4-5-8-18(16)27(19)15(2)13-21;1-3-21-10-6-12-24(14-23)20(21)19-17(9-11-22)16-7-4-5-8-18(16)25(19)15(2)13-21;3*2-1-3;/h5-6,8-9,14,22H,4,7,10-13H2,1-3H3,(H,25,28);4-5,7-8,13,20H,3,6,9-12H2,1-2H3;4-5,7-8,13,20H,3,6,9-12,22H2,1-2H3;;;;1H4/t22-,23+;2*20-,21+;;;;/m111..../s1
InChIKeyBRUTWXQSUUKRMR-OVPIDHHUSA-N
MW1219.51 g/mol
LogP12.51
Rot. Bonds11

About (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane

(4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane (PubChem CID 157442301) has the molecular formula C69H82N14O7 and a molecular weight of 1219.51 g/mol. Its IUPAC name is (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane.

Molecular Properties

Compound Name(4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane
PubChem CID157442301
Molecular FormulaC69H82N14O7
Molecular Weight1219.51 g/mol
Exact Mass1218.65
IUPAC Name(4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane
SMILESC.CC[C@]12C=C(C)n3c(c(CCN)c4ccccc43)[C@H]1N(C#N)CCC2.CC[C@]12C=C(C)n3c(c(CCN=[N+]=[N-])c4ccccc43)[C@H]1N(C#N)CCC2.CC[C@]12C=C(C)n3c(c(CCNC(C)=O)c4ccccc43)[C@H]1N(C#N)CCC2.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H28N4O.C21H24N6.C21H26N4.3CO2.CH4/c1-4-23-11-7-13-26(15-24)22(23)21-19(10-12-25-17(3)28)18-8-5-6-9-20(18)27(21)16(2)14-23;1-3-21-10-6-12-26(14-22)20(21)19-17(9-11-24-25-23)16-7-4-5-8-18(16)27(19)15(2)13-21;1-3-21-10-6-12-24(14-23)20(21)19-17(9-11-22)16-7-4-5-8-18(16)25(19)15(2)13-21;3*2-1-3;/h5-6,8-9,14,22H,4,7,10-13H2,1-3H3,(H,25,28);4-5,7-8,13,20H,3,6,9-12H2,1-2H3;4-5,7-8,13,20H,3,6,9-12,22H2,1-2H3;;;;1H4/t22-,23+;2*20-,21+;;;;/m111..../s1
InChIKeyBRUTWXQSUUKRMR-OVPIDHHUSA-N
XLogP12.51
TPSA302.18 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.51
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane with MolForge

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Related Compounds

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CID 77986767
1-[(1S,3S)-3-butyl-1-[4-[(1S,3R)-1-[7-[(1S,3S)-6,8-difluoro-1-(2-methylpropyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-5-methylheptyl]-6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]heptyl]-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
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(2S)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 45381968
(2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide
CID 86294170
N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide
CID 153284474
(E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine
CID 157116134
(4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;bis(carbon dioxide);(vanadium)
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bis(N-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethylpropanamide);2,2-dimethyl-N-(piperidin-1-ylmethyl)propanamide;2,2-dimethyl-N-(pyrrolidin-1-ylmethyl)propanamide;N-(1H-indol-2-ylmethyl)-2,2-dimethylpropanamide;N-(1H-indol-3-ylmethyl)-2,2-dimethylpropanamide
CID 158157315

Frequently Asked Questions

What is the IUPAC name of (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane?
The IUPAC name of (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane (CID 157442301) is (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane.
What is the SMILES notation for (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane?
The canonical SMILES for (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane is C.CC[C@]12C=C(C)n3c(c(CCN)c4ccccc43)[C@H]1N(C#N)CCC2.CC[C@]12C=C(C)n3c(c(CCN=[N+]=[N-])c4ccccc43)[C@H]1N(C#N)CCC2.CC[C@]12C=C(C)n3c(c(CCNC(C)=O)c4ccccc43)[C@H]1N(C#N)CCC2.O=C=O.O=C=O.O=C=O.
What is the InChIKey of (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane?
The InChIKey is BRUTWXQSUUKRMR-OVPIDHHUSA-N. The full InChI is InChI=1S/C23H28N4O.C21H24N6.C21H26N4.3CO2.CH4/c1-4-23-11-7-13-26(15-24)22(23)21-19(10-12-25-17(3)28)18-8-5-6-9-20(18)27(21)16(2)14-23;1-3-21-10-6-12-26(14-22)20(21)19-17(9-11-24-25-23)16-7-4-5-8-18(16)27(19)15(2)13-21;1-3-21-10-6-12-24(14-23)20(21)19-17(9-11-22)16-7-4-5-8-18(16)25(19)15(2)13-21;3*2-1-3;/h5-6,8-9,14,22H,4,7,10-13H2,1-3H3,(H,25,28);4-5,7-8,13,20H,3,6,9-12H2,1-2H3;4-5,7-8,13,20H,3,6,9-12,22H2,1-2H3;;;;1H4/t22-,23+;2*20-,21+;;;;/m111..../s1.
What are the key properties of (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane?
(4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane has a molecular weight of 1219.51 g/mol, XLogP of 12.51, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12bS)-12-(2-aminoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;(4aS,12bS)-12-(2-azidoethyl)-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridine-1-carbonitrile;N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide;tris(carbon dioxide);methane is sourced from PubChem (CID 157442301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).