(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine

C31H36N2O — CID 10479040

IUPAC(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine
SMILESCOc1ccccc1CN[C@H]1C2[C@@H]3CCC[C@H]2CN(C3)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O/c1-34-27-18-9-8-15-24(27)19-32-30-28-25-16-10-17-26(28)21-33(20-25)31(30)29(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25-26,28-32H,10,16-17,19-21H2,1H3/t25-,26+,28?,30-,31-/m0/s1
InChIKeyVHGKPNMPOKTFMD-TXCXFOLSSA-N
MW452.64 g/mol
LogP5.72
Rot. Bonds7

About (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine

(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine (PubChem CID 10479040) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine.

Molecular Properties

Compound Name(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine
PubChem CID10479040
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine
SMILESCOc1ccccc1CN[C@H]1C2[C@@H]3CCC[C@H]2CN(C3)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O/c1-34-27-18-9-8-15-24(27)19-32-30-28-25-16-10-17-26(28)21-33(20-25)31(30)29(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25-26,28-32H,10,16-17,19-21H2,1H3/t25-,26+,28?,30-,31-/m0/s1
InChIKeyVHGKPNMPOKTFMD-TXCXFOLSSA-N
XLogP5.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
(3R,6R)-8-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[4.3.1.03,7]decan-9-amine
CID 67836114
(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
6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine
CID 67835696
(3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine
CID 10049637
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
2-[(2,4-dichlorophenyl)-phenylmethyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 57133817
(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate
CID 67825610
(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-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580

Frequently Asked Questions

What is the IUPAC name of (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine?
The IUPAC name of (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine (CID 10479040) is (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine.
What is the SMILES notation for (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine?
The canonical SMILES for (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine is COc1ccccc1CN[C@H]1C2[C@@H]3CCC[C@H]2CN(C3)[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine?
The InChIKey is VHGKPNMPOKTFMD-TXCXFOLSSA-N. The full InChI is InChI=1S/C31H36N2O/c1-34-27-18-9-8-15-24(27)19-32-30-28-25-16-10-17-26(28)21-33(20-25)31(30)29(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25-26,28-32H,10,16-17,19-21H2,1H3/t25-,26+,28?,30-,31-/m0/s1.
What are the key properties of (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine?
(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine has a molecular weight of 452.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine is sourced from PubChem (CID 10479040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).