N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide

C36H56N2O — CID 145089855

About N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide

N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide (PubChem CID 145089855) has the molecular formula C36H56N2O and a molecular weight of 532.86 g/mol. Its IUPAC name is N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide
• PubChem CID: 145089855
• Molecular Formula: C36H56N2O
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.44
• IUPAC Name: N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide
• SMILES: CC[C@H]1CC2C3CCC([C@H](C)CNC(=O)c4ccc(N5CCCCC5)cc4)C3(C)CC[C@@H]2C2(C)CCCCC12
• InChI: InChI=1S/C36H56N2O/c1-5-26-23-29-32-17-16-30(36(32,4)20-18-33(29)35(3)19-8-7-11-31(26)35)25(2)24-37-34(39)27-12-14-28(15-13-27)38-21-9-6-10-22-38/h12-15,25-26,29-33H,5-11,16-24H2,1-4H3,(H,37,39)/t25-,26+,29?,30?,31?,32?,33+,35?,36?/m1/s1
• InChIKey: IPPJDISJECRNRP-TYQMICQASA-N
• XLogP: 8.73
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.86
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide (CID 145089855) is N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide is CC[C@H]1CC2C3CCC([C@H](C)CNC(=O)c4ccc(N5CCCCC5)cc4)C3(C)CC[C@@H]2C2(C)CCCCC12.

What is the InChIKey of N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide?

The InChIKey is IPPJDISJECRNRP-TYQMICQASA-N. The full InChI is InChI=1S/C36H56N2O/c1-5-26-23-29-32-17-16-30(36(32,4)20-18-33(29)35(3)19-8-7-11-31(26)35)25(2)24-37-34(39)27-12-14-28(15-13-27)38-21-9-6-10-22-38/h12-15,25-26,29-33H,5-11,16-24H2,1-4H3,(H,37,39)/t25-,26+,29?,30?,31?,32?,33+,35?,36?/m1/s1.

What are the key properties of N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide?

N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide has a molecular weight of 532.86 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 145089855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).