(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine

C33H42N2O — CID 163533526

IUPAC(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine
SMILESCCCCc1ccc(OC)c(CN[C@H]2C3CCCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H42N2O/c1-3-4-12-25-18-19-30(36-2)29(23-25)24-34-32-28-17-11-21-35(22-20-28)33(32)31(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-16,18-19,23,28,31-34H,3-4,11-12,17,20-22,24H2,1-2H3/t28?,32-,33-/m0/s1
InChIKeyDUZLKESSGSKWCA-GIAXFRNVSA-N
MW482.71 g/mol
LogP6.81
Rot. Bonds10

About (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine

(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine (PubChem CID 163533526) has the molecular formula C33H42N2O and a molecular weight of 482.71 g/mol. Its IUPAC name is (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine.

Molecular Properties

Compound Name(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine
PubChem CID163533526
Molecular FormulaC33H42N2O
Molecular Weight482.71 g/mol
Exact Mass482.33
IUPAC Name(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine
SMILESCCCCc1ccc(OC)c(CN[C@H]2C3CCCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H42N2O/c1-3-4-12-25-18-19-30(36-2)29(23-25)24-34-32-28-17-11-21-35(22-20-28)33(32)31(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-16,18-19,23,28,31-34H,3-4,11-12,17,20-22,24H2,1-2H3/t28?,32-,33-/m0/s1
InChIKeyDUZLKESSGSKWCA-GIAXFRNVSA-N
XLogP6.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine with MolForge

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Related Compounds

2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
CID 67765020
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580
2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57067397
N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 123524228
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 67918504
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825428

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine?
The IUPAC name of (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine (CID 163533526) is (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine.
What is the SMILES notation for (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine?
The canonical SMILES for (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine is CCCCc1ccc(OC)c(CN[C@H]2C3CCCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine?
The InChIKey is DUZLKESSGSKWCA-GIAXFRNVSA-N. The full InChI is InChI=1S/C33H42N2O/c1-3-4-12-25-18-19-30(36-2)29(23-25)24-34-32-28-17-11-21-35(22-20-28)33(32)31(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-16,18-19,23,28,31-34H,3-4,11-12,17,20-22,24H2,1-2H3/t28?,32-,33-/m0/s1.
What are the key properties of (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine?
(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine has a molecular weight of 482.71 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine is sourced from PubChem (CID 163533526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).