(1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine

C30H34N2O2 — CID 67835285

IUPAC(1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine
SMILESCOc1ccccc1CNC1C[C@H]2C[C@H]3COC[C@H]2N3C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34N2O2/c1-33-28-15-9-8-14-23(28)18-31-26-17-24-16-25-19-34-20-27(24)32(25)30(26)29(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-27,29-31H,16-20H2,1H3/t24-,25+,26?,27-,30?/m1/s1
InChIKeyISICJMLIKYCDBN-BBNJUWIKSA-N
MW454.61 g/mol
LogP4.85
Rot. Bonds7

About (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine

(1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine (PubChem CID 67835285) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine.

Molecular Properties

Compound Name(1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine
PubChem CID67835285
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name(1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine
SMILESCOc1ccccc1CNC1C[C@H]2C[C@H]3COC[C@H]2N3C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34N2O2/c1-33-28-15-9-8-14-23(28)18-31-26-17-24-16-25-19-34-20-27(24)32(25)30(26)29(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-27,29-31H,16-20H2,1H3/t24-,25+,26?,27-,30?/m1/s1
InChIKeyISICJMLIKYCDBN-BBNJUWIKSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine?
The IUPAC name of (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine (CID 67835285) is (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine.
What is the SMILES notation for (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine?
The canonical SMILES for (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine is COc1ccccc1CNC1C[C@H]2C[C@H]3COC[C@H]2N3C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine?
The InChIKey is ISICJMLIKYCDBN-BBNJUWIKSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-33-28-15-9-8-14-23(28)18-31-26-17-24-16-25-19-34-20-27(24)32(25)30(26)29(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-27,29-31H,16-20H2,1H3/t24-,25+,26?,27-,30?/m1/s1.
What are the key properties of (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine?
(1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]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 (1S,3S,7S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.4.0.03,8]undecan-10-amine is sourced from PubChem (CID 67835285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).