N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide

C27H38N6O4S — CID 145315689

About N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 145315689) has the molecular formula C27H38N6O4S and a molecular weight of 542.71 g/mol. Its IUPAC name is N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
• PubChem CID: 145315689
• Molecular Formula: C27H38N6O4S
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.27
• IUPAC Name: N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
• SMILES: Cc1ccc(CN2CCCC23CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC3)c(N2C[C@H]3CC[C@@H](C2)O3)c1
• InChI: InChI=1S/C27H38N6O4S/c1-20-4-5-21(24(16-20)31-18-22-6-7-23(19-31)37-22)17-32-12-3-9-27(32)10-14-30(15-11-27)26(34)33-13-8-25(28-33)29-38(2,35)36/h4-5,8,13,16,22-23H,3,6-7,9-12,14-15,17-19H2,1-2H3,(H,28,29)/t22-,23+
• InChIKey: WZCSCRWMCRHAFG-ZRZAMGCNSA-N
• XLogP: 3.03
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 145315689) is N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is Cc1ccc(CN2CCCC23CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC3)c(N2C[C@H]3CC[C@@H](C2)O3)c1.

What is the InChIKey of N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?

The InChIKey is WZCSCRWMCRHAFG-ZRZAMGCNSA-N. The full InChI is InChI=1S/C27H38N6O4S/c1-20-4-5-21(24(16-20)31-18-22-6-7-23(19-31)37-22)17-32-12-3-9-27(32)10-14-30(15-11-27)26(34)33-13-8-25(28-33)29-38(2,35)36/h4-5,8,13,16,22-23H,3,6-7,9-12,14-15,17-19H2,1-2H3,(H,28,29)/t22-,23+.

What are the key properties of N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?

N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 542.71 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 145315689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).