4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide

C35H43N5O2 — CID 170975620

About 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide

4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide (PubChem CID 170975620) has the molecular formula C35H43N5O2 and a molecular weight of 565.76 g/mol. Its IUPAC name is 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide
• PubChem CID: 170975620
• Molecular Formula: C35H43N5O2
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.34
• IUPAC Name: 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC(C#N)C2)C[C@H]1c1ccc(C(=O)NC2CCN(C3CC3)CC2)cc1
• InChI: InChI=1S/C35H43N5O2/c1-23-17-32(42-2)30(29-9-13-37-33(23)29)22-40-16-12-35(18-24(19-35)21-36)20-31(40)25-3-5-26(6-4-25)34(41)38-27-10-14-39(15-11-27)28-7-8-28/h3-6,9,13,17,24,27-28,31,37H,7-8,10-12,14-16,18-20,22H2,1-2H3,(H,38,41)/t24?,31-,35?/m0/s1
• InChIKey: UTHTUNLJZAXGIO-UWGHTDALSA-N
• XLogP: 6.10
• TPSA: 84.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide (CID 170975620) is 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide is COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC(C#N)C2)C[C@H]1c1ccc(C(=O)NC2CCN(C3CC3)CC2)cc1.

What is the InChIKey of 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide?

The InChIKey is UTHTUNLJZAXGIO-UWGHTDALSA-N. The full InChI is InChI=1S/C35H43N5O2/c1-23-17-32(42-2)30(29-9-13-37-33(23)29)22-40-16-12-35(18-24(19-35)21-36)20-31(40)25-3-5-26(6-4-25)34(41)38-27-10-14-39(15-11-27)28-7-8-28/h3-6,9,13,17,24,27-28,31,37H,7-8,10-12,14-16,18-20,22H2,1-2H3,(H,38,41)/t24?,31-,35?/m0/s1.

What are the key properties of 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide?

4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide has a molecular weight of 565.76 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-N-(1-cyclopropylpiperidin-4-yl)benzamide is sourced from PubChem (CID 170975620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).