N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide

C46H62N6O5 — CID 177054525

IUPACN-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide
SMILESC=C(C)c1ccc(C(=O)NC(C)c2cc(N3CCC4CCCCC43)nc(CCCOCCOCCN3CCC(Nc4cccc(C(C)=O)c4C(C)=O)CC3)n2)cc1
InChIInChI=1S/C46H62N6O5/c1-31(2)35-15-17-37(18-16-35)46(55)47-32(3)41-30-44(52-24-19-36-10-6-7-13-42(36)52)50-43(49-41)14-9-26-56-28-29-57-27-25-51-22-20-38(21-23-51)48-40-12-8-11-39(33(4)53)45(40)34(5)54/h8,11-12,15-18,30,32,36,38,42,48H,1,6-7,9-10,13-14,19-29H2,2-5H3,(H,47,55)
InChIKeyNZIIVBWWJZAVGW-UHFFFAOYSA-N
MW779.04 g/mol
LogP7.72
Rot. Bonds19

About N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide

N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide (PubChem CID 177054525) has the molecular formula C46H62N6O5 and a molecular weight of 779.04 g/mol. Its IUPAC name is N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide.

Molecular Properties

Compound NameN-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide
PubChem CID177054525
Molecular FormulaC46H62N6O5
Molecular Weight779.04 g/mol
Exact Mass778.48
IUPAC NameN-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide
SMILESC=C(C)c1ccc(C(=O)NC(C)c2cc(N3CCC4CCCCC43)nc(CCCOCCOCCN3CCC(Nc4cccc(C(C)=O)c4C(C)=O)CC3)n2)cc1
InChIInChI=1S/C46H62N6O5/c1-31(2)35-15-17-37(18-16-35)46(55)47-32(3)41-30-44(52-24-19-36-10-6-7-13-42(36)52)50-43(49-41)14-9-26-56-28-29-57-27-25-51-22-20-38(21-23-51)48-40-12-8-11-39(33(4)53)45(40)34(5)54/h8,11-12,15-18,30,32,36,38,42,48H,1,6-7,9-10,13-14,19-29H2,2-5H3,(H,47,55)
InChIKeyNZIIVBWWJZAVGW-UHFFFAOYSA-N
XLogP7.72
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.04
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide with MolForge

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Related Compounds

(2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054714
(2S,3aS,7aS)-1-[2-[3-(2-aminoethoxy)propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055459
2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide
CID 177054578
4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 55830422
(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 177055330
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[1-(2-phenylethyl)piperidin-4-yl]oxybenzamide
CID 24817526
3-(cycloheptylamino)-N-propan-2-ylbenzamide
CID 43693920
2-methyl-N-[2-[2-[2-[2-[4-(propan-2-ylamino)piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138728006
(2S)-N-[(1S)-1-cyclohexyl-2-[4-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-methylindole-5-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 146318848
(2R)-N-(3-bromophenyl)-2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]propanamide
CID 96517354
4-chloro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]pentan-2-yl]benzamide
CID 78809540
4-[2-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]benzamide
CID 142742947

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide?
The IUPAC name of N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide (CID 177054525) is N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide.
What is the SMILES notation for N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide?
The canonical SMILES for N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide is C=C(C)c1ccc(C(=O)NC(C)c2cc(N3CCC4CCCCC43)nc(CCCOCCOCCN3CCC(Nc4cccc(C(C)=O)c4C(C)=O)CC3)n2)cc1.
What is the InChIKey of N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide?
The InChIKey is NZIIVBWWJZAVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N6O5/c1-31(2)35-15-17-37(18-16-35)46(55)47-32(3)41-30-44(52-24-19-36-10-6-7-13-42(36)52)50-43(49-41)14-9-26-56-28-29-57-27-25-51-22-20-38(21-23-51)48-40-12-8-11-39(33(4)53)45(40)34(5)54/h8,11-12,15-18,30,32,36,38,42,48H,1,6-7,9-10,13-14,19-29H2,2-5H3,(H,47,55).
What are the key properties of N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide?
N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide has a molecular weight of 779.04 g/mol, XLogP of 7.72, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-[3-[2-[2-[4-(2,3-diacetylanilino)piperidin-1-yl]ethoxy]ethoxy]propyl]pyrimidin-4-yl]ethyl]-4-prop-1-en-2-ylbenzamide is sourced from PubChem (CID 177054525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).