(6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C31H36F2N4O4 — CID 145164370

IUPAC(6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4C5CCCC4CCC5)C3)cc2c1
InChIInChI=1S/C31H36F2N4O4/c1-40-25-11-12-27-21(14-25)15-28(34-27)30(39)35-17-24(18-36-22-6-3-7-23(36)9-4-8-22)37(29(38)19-35)16-20-5-2-10-26(13-20)41-31(32)33/h2,5,10-15,22-24,31,34H,3-4,6-9,16-19H2,1H3/t22?,23?,24-/m1/s1
InChIKeyFUHZDYLVCPSXQX-KXTRFFEISA-N
MW566.65 g/mol
LogP5.04
Rot. Bonds8

About (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 145164370) has the molecular formula C31H36F2N4O4 and a molecular weight of 566.65 g/mol. Its IUPAC name is (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID145164370
Molecular FormulaC31H36F2N4O4
Molecular Weight566.65 g/mol
Exact Mass566.27
IUPAC Name(6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4C5CCCC4CCC5)C3)cc2c1
InChIInChI=1S/C31H36F2N4O4/c1-40-25-11-12-27-21(14-25)15-28(34-27)30(39)35-17-24(18-36-22-6-3-7-23(36)9-4-8-22)37(29(38)19-35)16-20-5-2-10-26(13-20)41-31(32)33/h2,5,10-15,22-24,31,34H,3-4,6-9,16-19H2,1H3/t22?,23?,24-/m1/s1
InChIKeyFUHZDYLVCPSXQX-KXTRFFEISA-N
XLogP5.04
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 145164370) is (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4C5CCCC4CCC5)C3)cc2c1.
What is the InChIKey of (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is FUHZDYLVCPSXQX-KXTRFFEISA-N. The full InChI is InChI=1S/C31H36F2N4O4/c1-40-25-11-12-27-21(14-25)15-28(34-27)30(39)35-17-24(18-36-22-6-3-7-23(36)9-4-8-22)37(29(38)19-35)16-20-5-2-10-26(13-20)41-31(32)33/h2,5,10-15,22-24,31,34H,3-4,6-9,16-19H2,1H3/t22?,23?,24-/m1/s1.
What are the key properties of (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 566.65 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 145164370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).