1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

C34H33ClN2O2 — CID 129135297

IUPAC1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccccc2Cl)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C34H33ClN2O2/c1-37(2)21-20-34(38,30-18-11-15-24-12-7-8-16-27(24)30)32(25-13-5-4-6-14-25)29-22-26(23-36-33(29)39-3)28-17-9-10-19-31(28)35/h4-19,22-23,32,38H,20-21H2,1-3H3
InChIKeyKMHNMQPECGVJNL-UHFFFAOYSA-N
MW537.10 g/mol
LogP7.54
Rot. Bonds9

About 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 129135297) has the molecular formula C34H33ClN2O2 and a molecular weight of 537.10 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID129135297
Molecular FormulaC34H33ClN2O2
Molecular Weight537.10 g/mol
Exact Mass536.22
IUPAC Name1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccccc2Cl)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C34H33ClN2O2/c1-37(2)21-20-34(38,30-18-11-15-24-12-7-8-16-27(24)30)32(25-13-5-4-6-14-25)29-22-26(23-36-33(29)39-3)28-17-9-10-19-31(28)35/h4-19,22-23,32,38H,20-21H2,1-3H3
InChIKeyKMHNMQPECGVJNL-UHFFFAOYSA-N
XLogP7.54
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 129135297) is 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1ncc(-c2ccccc2Cl)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is KMHNMQPECGVJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O2/c1-37(2)21-20-34(38,30-18-11-15-24-12-7-8-16-27(24)30)32(25-13-5-4-6-14-25)29-22-26(23-36-33(29)39-3)28-17-9-10-19-31(28)35/h4-19,22-23,32,38H,20-21H2,1-3H3.
What are the key properties of 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 537.10 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 129135297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).