(3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide

C34H51N3O3 — CID 143215164

IUPAC(3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)C1=C/C([C@@H](OCCCOC)c2ccccc2)=C2\CCCC2NC(C)\C=C\1
InChIInChI=1S/C34H51N3O3/c1-25-18-19-28(34(38)37-29(24-35-2)22-26-12-6-4-7-13-26)23-31(30-16-10-17-32(30)36-25)33(40-21-11-20-39-3)27-14-8-5-9-15-27/h5,8-9,14-15,18-19,23,25-26,29,32-33,35-36H,4,6-7,10-13,16-17,20-22,24H2,1-3H3,(H,37,38)/b19-18+,28-23+,31-30-/t25?,29-,32?,33-/m0/s1
InChIKeySVGCKKRJGZSSNP-BGRULTNISA-N
MW549.80 g/mol
LogP5.78
Rot. Bonds13

About (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide

(3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide (PubChem CID 143215164) has the molecular formula C34H51N3O3 and a molecular weight of 549.80 g/mol. Its IUPAC name is (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide.

Molecular Properties

Compound Name(3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide
PubChem CID143215164
Molecular FormulaC34H51N3O3
Molecular Weight549.80 g/mol
Exact Mass549.39
IUPAC Name(3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)C1=C/C([C@@H](OCCCOC)c2ccccc2)=C2\CCCC2NC(C)\C=C\1
InChIInChI=1S/C34H51N3O3/c1-25-18-19-28(34(38)37-29(24-35-2)22-26-12-6-4-7-13-26)23-31(30-16-10-17-32(30)36-25)33(40-21-11-20-39-3)27-14-8-5-9-15-27/h5,8-9,14-15,18-19,23,25-26,29,32-33,35-36H,4,6-7,10-13,16-17,20-22,24H2,1-3H3,(H,37,38)/b19-18+,28-23+,31-30-/t25?,29-,32?,33-/m0/s1
InChIKeySVGCKKRJGZSSNP-BGRULTNISA-N
XLogP5.78
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide?
The IUPAC name of (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide (CID 143215164) is (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide.
What is the SMILES notation for (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide?
The canonical SMILES for (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)C1=C/C([C@@H](OCCCOC)c2ccccc2)=C2\CCCC2NC(C)\C=C\1.
What is the InChIKey of (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide?
The InChIKey is SVGCKKRJGZSSNP-BGRULTNISA-N. The full InChI is InChI=1S/C34H51N3O3/c1-25-18-19-28(34(38)37-29(24-35-2)22-26-12-6-4-7-13-26)23-31(30-16-10-17-32(30)36-25)33(40-21-11-20-39-3)27-14-8-5-9-15-27/h5,8-9,14-15,18-19,23,25-26,29,32-33,35-36H,4,6-7,10-13,16-17,20-22,24H2,1-3H3,(H,37,38)/b19-18+,28-23+,31-30-/t25?,29-,32?,33-/m0/s1.
What are the key properties of (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide?
(3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide has a molecular weight of 549.80 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide is sourced from PubChem (CID 143215164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).