1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal

C76H130N8O5 — CID 178086885

About 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal

1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal (PubChem CID 178086885) has the molecular formula C76H130N8O5 and a molecular weight of 1235.93 g/mol. Its IUPAC name is 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal.

Molecular Properties

• Compound Name: 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal
• PubChem CID: 178086885
• Molecular Formula: C76H130N8O5
• Molecular Weight: 1235.93 g/mol
• Exact Mass: 1235.02
• IUPAC Name: 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal
• SMILES: C=CNC(C)(N)CCCC(CC1CC(CC)(CC)C1)C(C)C.CCC(CC)N1CCCC(C)C(C(C)=O)N2CCCC2(C)C1.CCn1c(-c2cc(CCCN3CCOCC3C)cnc2C(C)OC)c(CC(C)(C)CCC=O)c2cc(N3CCOCC3)ccc21
• InChI: InChI=1S/C37H54N4O4.C20H40N2.C19H36N2O/c1-7-41-34-12-11-30(40-16-19-44-20-17-40)23-31(34)33(24-37(4,5)13-9-18-42)36(41)32-22-29(25-38-35(32)28(3)43-6)10-8-14-39-15-21-45-26-27(39)2;1-7-20(8-2)14-17(15-20)13-18(16(4)5)11-10-12-19(6,21)22-9-3;1-6-17(7-2)20-12-8-10-15(3)18(16(4)22)21-13-9-11-19(21,5)14-20/h11-12,18,22-23,25,27-28H,7-10,13-17,19-21,24,26H2,1-6H3;9,16-18,22H,3,7-8,10-15,21H2,1-2,4-6H3;15,17-18H,6-14H2,1-5H3
• InChIKey: JWKABTYUNYOGMH-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 130.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.93
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal?

The IUPAC name of 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal (CID 178086885) is 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal.

What is the SMILES notation for 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal?

The canonical SMILES for 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal is C=CNC(C)(N)CCCC(CC1CC(CC)(CC)C1)C(C)C.CCC(CC)N1CCCC(C)C(C(C)=O)N2CCCC2(C)C1.CCn1c(-c2cc(CCCN3CCOCC3C)cnc2C(C)OC)c(CC(C)(C)CCC=O)c2cc(N3CCOCC3)ccc21.

What is the InChIKey of 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal?

The InChIKey is JWKABTYUNYOGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O4.C20H40N2.C19H36N2O/c1-7-41-34-12-11-30(40-16-19-44-20-17-40)23-31(34)33(24-37(4,5)13-9-18-42)36(41)32-22-29(25-38-35(32)28(3)43-6)10-8-14-39-15-21-45-26-27(39)2;1-7-20(8-2)14-17(15-20)13-18(16(4)5)11-10-12-19(6,21)22-9-3;1-6-17(7-2)20-12-8-10-15(3)18(16(4)22)21-13-9-11-19(21,5)14-20/h11-12,18,22-23,25,27-28H,7-10,13-17,19-21,24,26H2,1-6H3;9,16-18,22H,3,7-8,10-15,21H2,1-2,4-6H3;15,17-18H,6-14H2,1-5H3.

What are the key properties of 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal?

1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal has a molecular weight of 1235.93 g/mol, XLogP of 15.63, 29 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,11a-dimethyl-2-pentan-3-yl-3,4,5,6,7,9,10,11-octahydro-1H-pyrrolo[1,2-a][1,4]diazonin-7-yl)ethanone;6-[(3,3-diethylcyclobutyl)methyl]-2-N'-ethenyl-7-methyloctane-2,2-diamine;5-[1-ethyl-2-[2-(1-methoxyethyl)-5-[3-(3-methylmorpholin-4-yl)propyl]-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-4,4-dimethylpentanal is sourced from PubChem (CID 178086885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).