(9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine

C30H34N2 — CID 15639102

IUPAC(9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine
SMILESc1ccc(CN[C@H]2C3CC4CCCC(C3)N4[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H34N2/c1-4-11-22(12-5-1)21-31-29-25-19-26-17-10-18-27(20-25)32(26)30(29)28(23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-9,11-16,25-31H,10,17-21H2/t25?,26?,27?,29-,30-/m0/s1
InChIKeyKQKNMRPRNMBGPX-HCPABCRVSA-N
MW422.62 g/mol
LogP5.99
Rot. Bonds6

About (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine

(9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine (PubChem CID 15639102) has the molecular formula C30H34N2 and a molecular weight of 422.62 g/mol. Its IUPAC name is (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine.

Molecular Properties

Compound Name(9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine
PubChem CID15639102
Molecular FormulaC30H34N2
Molecular Weight422.62 g/mol
Exact Mass422.27
IUPAC Name(9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine
SMILESc1ccc(CN[C@H]2C3CC4CCCC(C3)N4[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H34N2/c1-4-11-22(12-5-1)21-31-29-25-19-26-17-10-18-27(20-25)32(26)30(29)28(23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-9,11-16,25-31H,10,17-21H2/t25?,26?,27?,29-,30-/m0/s1
InChIKeyKQKNMRPRNMBGPX-HCPABCRVSA-N
XLogP5.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine?
The IUPAC name of (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine (CID 15639102) is (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine.
What is the SMILES notation for (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine?
The canonical SMILES for (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine is c1ccc(CN[C@H]2C3CC4CCCC(C3)N4[C@H]2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine?
The InChIKey is KQKNMRPRNMBGPX-HCPABCRVSA-N. The full InChI is InChI=1S/C30H34N2/c1-4-11-22(12-5-1)21-31-29-25-19-26-17-10-18-27(20-25)32(26)30(29)28(23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-9,11-16,25-31H,10,17-21H2/t25?,26?,27?,29-,30-/m0/s1.
What are the key properties of (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine?
(9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine has a molecular weight of 422.62 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-9-benzhydryl-N-benzyl-8-azatricyclo[5.3.1.03,8]undecan-10-amine is sourced from PubChem (CID 15639102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).