(3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine

C30H34N2O2 — CID 10049637

IUPAC(3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine
SMILESCOc1ccccc1CN[C@H]1C2C[C@H]3COC[C@@H](C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34N2O2/c1-33-27-15-9-8-14-23(27)18-31-29-24-16-25-19-34-20-26(17-24)32(25)30(29)28(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-26,28-31H,16-20H2,1H3/t24?,25-,26+,29-,30-/m0/s1
InChIKeyZTPYMRWOJJHWDP-SJNNJVEKSA-N
MW454.61 g/mol
LogP4.85
Rot. Bonds7

About (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine

(3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine (PubChem CID 10049637) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine.

Molecular Properties

Compound Name(3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine
PubChem CID10049637
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name(3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine
SMILESCOc1ccccc1CN[C@H]1C2C[C@H]3COC[C@@H](C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34N2O2/c1-33-27-15-9-8-14-23(27)18-31-29-24-16-25-19-34-20-26(17-24)32(25)30(29)28(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-26,28-31H,16-20H2,1H3/t24?,25-,26+,29-,30-/m0/s1
InChIKeyZTPYMRWOJJHWDP-SJNNJVEKSA-N
XLogP4.85
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(3R,6R)-8-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[4.3.1.03,7]decan-9-amine
CID 67836114
(1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine
CID 67835285
6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine
CID 67835696
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
(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
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 67918504
N-[(2-methoxyphenyl)methyl]adamantan-2-amine
CID 784414
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825428
2-[(2,4-dichlorophenyl)-phenylmethyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 57133817
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate
CID 67825610

Frequently Asked Questions

What is the IUPAC name of (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine?
The IUPAC name of (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine (CID 10049637) is (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine.
What is the SMILES notation for (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine?
The canonical SMILES for (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine is COc1ccccc1CN[C@H]1C2C[C@H]3COC[C@@H](C2)N3[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine?
The InChIKey is ZTPYMRWOJJHWDP-SJNNJVEKSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-33-27-15-9-8-14-23(27)18-31-29-24-16-25-19-34-20-26(17-24)32(25)30(29)28(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-26,28-31H,16-20H2,1H3/t24?,25-,26+,29-,30-/m0/s1.
What are the key properties of (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine?
(3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine has a molecular weight of 454.61 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine is sourced from PubChem (CID 10049637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).