N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide

C25H36N2O2 — CID 159968567

About N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide

N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide (PubChem CID 159968567) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
• PubChem CID: 159968567
• Molecular Formula: C25H36N2O2
• Molecular Weight: 396.58 g/mol
• Exact Mass: 396.28
• IUPAC Name: N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
• SMILES: Cc1ccc2c(c1)[C@@]13CC[C@H](NC(=O)C(C)C)C[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
• InChI: InChI=1S/C25H36N2O2/c1-16(2)23(28)26-20-8-9-24-10-11-27(15-18-5-6-18)22(25(24,29)14-20)13-19-7-4-17(3)12-21(19)24/h4,7,12,16,18,20,22,29H,5-6,8-11,13-15H2,1-3H3,(H,26,28)/t20-,22+,24-,25+/m0/s1
• InChIKey: ZNHQUBIIXNUNAL-HYLPIGKTSA-N
• XLogP: 3.33
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide?

The IUPAC name of N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide (CID 159968567) is N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide?

The canonical SMILES for N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide is Cc1ccc2c(c1)[C@@]13CC[C@H](NC(=O)C(C)C)C[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3.

What is the InChIKey of N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide?

The InChIKey is ZNHQUBIIXNUNAL-HYLPIGKTSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-16(2)23(28)26-20-8-9-24-10-11-27(15-18-5-6-18)22(25(24,29)14-20)13-19-7-4-17(3)12-21(19)24/h4,7,12,16,18,20,22,29H,5-6,8-11,13-15H2,1-3H3,(H,26,28)/t20-,22+,24-,25+/m0/s1.

What are the key properties of N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide?

N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide has a molecular weight of 396.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide is sourced from PubChem (CID 159968567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).