(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane

C29H31Cl2NO — CID 10576691

IUPAC(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
SMILESClc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H31Cl2NO/c30-24-12-8-22(9-13-24)29(23-10-14-25(31)15-11-23)33-28-19-26-16-17-27(20-28)32(26)18-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-15,26-29H,4,7,16-20H2/t26-,27+,28?
InChIKeyNIEIRNULXGUGIC-FITHBNAOSA-N
MW480.48 g/mol
LogP7.73
Rot. Bonds8

About (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane (PubChem CID 10576691) has the molecular formula C29H31Cl2NO and a molecular weight of 480.48 g/mol. Its IUPAC name is (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
PubChem CID10576691
Molecular FormulaC29H31Cl2NO
Molecular Weight480.48 g/mol
Exact Mass479.18
IUPAC Name(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
SMILESClc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H31Cl2NO/c30-24-12-8-22(9-13-24)29(23-10-14-25(31)15-11-23)33-28-19-26-16-17-27(20-28)32(26)18-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-15,26-29H,4,7,16-20H2/t26-,27+,28?
InChIKeyNIEIRNULXGUGIC-FITHBNAOSA-N
XLogP7.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane (CID 10576691) is (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane is Clc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is NIEIRNULXGUGIC-FITHBNAOSA-N. The full InChI is InChI=1S/C29H31Cl2NO/c30-24-12-8-22(9-13-24)29(23-10-14-25(31)15-11-23)33-28-19-26-16-17-27(20-28)32(26)18-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-15,26-29H,4,7,16-20H2/t26-,27+,28?.
What are the key properties of (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 480.48 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10576691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).