6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine

C31H36N2O — CID 67835696

IUPAC6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine
SMILESCOc1ccccc1CNC1CC2CC3CCCC2N3C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O/c1-34-29-18-9-8-15-24(29)21-32-27-20-25-19-26-16-10-17-28(25)33(26)31(27)30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25-28,30-32H,10,16-17,19-21H2,1H3
InChIKeyDVQQQAQVIKJFKD-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.00
Rot. Bonds7

About 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine

6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine (PubChem CID 67835696) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine.

Molecular Properties

Compound Name6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine
PubChem CID67835696
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine
SMILESCOc1ccccc1CNC1CC2CC3CCCC2N3C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O/c1-34-29-18-9-8-15-24(29)21-32-27-20-25-19-26-16-10-17-28(25)33(26)31(27)30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25-28,30-32H,10,16-17,19-21H2,1H3
InChIKeyDVQQQAQVIKJFKD-UHFFFAOYSA-N
XLogP6.00
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 ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine
CID 67835285
(3R,6R)-8-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[4.3.1.03,7]decan-9-amine
CID 67836114
(3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine
CID 10049637
(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine
CID 10479040
N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide
CID 70198367
trans-(1R,2R)-1-N,2-N-bis[(2-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 71414214
3-benzhydryl-N-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 69056336
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
CID 57320485
2-[(2-methoxyphenyl)methylamino]cyclopentan-1-ol
CID 60713485
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825428
2-(dithiophen-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
CID 54526557

Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine?
The IUPAC name of 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine (CID 67835696) is 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine.
What is the SMILES notation for 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine?
The canonical SMILES for 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine is COc1ccccc1CNC1CC2CC3CCCC2N3C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine?
The InChIKey is DVQQQAQVIKJFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c1-34-29-18-9-8-15-24(29)21-32-27-20-25-19-26-16-10-17-28(25)33(26)31(27)30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25-28,30-32H,10,16-17,19-21H2,1H3.
What are the key properties of 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine?
6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine has a molecular weight of 452.64 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine is sourced from PubChem (CID 67835696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).