(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)

C44H50N10O4V87 — CID 157448657

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;bis(carbon dioxide);(vanadium)

(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) (PubChem CID 157448657) has the molecular formula C44H50N10O4V87 and a molecular weight of 5215.08 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;bis(carbon dioxide);(vanadium).

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;bis(carbon dioxide);(vanadium)
• PubChem CID: 157448657
• Molecular Formula: C44H50N10O4V87
• Molecular Weight: 5215.08 g/mol
• Exact Mass: 5214.53
• 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;bis(carbon dioxide);(vanadium)
• SMILES: 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.O=C=O.O=C=O.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
• InChI: InChI=1S/C21H24N6.C21H26N4.2CO2.87V/c1-3-21-10-6-12-26(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;2*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-5,7-8,13,20H,3,6,9-12H2,1-2H3;4-5,7-8,13,20H,3,6,9-12,22H2,1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t2*20-,21+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11........................................................................................./s1
• InChIKey: BSNNCXYNKDSJST-DOXJBXTMSA-N
• XLogP: 8.03
• TPSA: 206.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5215.08
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

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;bis(carbon dioxide);(vanadium)?

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;bis(carbon dioxide);(vanadium) (CID 157448657) 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;bis(carbon dioxide);(vanadium).

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;bis(carbon dioxide);(vanadium)?

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;bis(carbon dioxide);(vanadium) is 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.O=C=O.O=C=O.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].

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;bis(carbon dioxide);(vanadium)?

The InChIKey is BSNNCXYNKDSJST-DOXJBXTMSA-N. The full InChI is InChI=1S/C21H24N6.C21H26N4.2CO2.87V/c1-3-21-10-6-12-26(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;2*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-5,7-8,13,20H,3,6,9-12H2,1-2H3;4-5,7-8,13,20H,3,6,9-12,22H2,1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t2*20-,21+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11........................................................................................./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;bis(carbon dioxide);(vanadium)?

(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) has a molecular weight of 5215.08 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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;bis(carbon dioxide);(vanadium) is sourced from PubChem (CID 157448657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).