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

C34H40N2O2S — CID 129156873

IUPAC4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESC/C=C(\CCSC)c1cnc(OC)c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)c1
InChIInChI=1S/C34H40N2O2S/c1-6-25(19-22-39-5)28-23-30(33(38-4)35-24-28)32(27-14-8-7-9-15-27)34(37,20-21-36(2)3)31-18-12-16-26-13-10-11-17-29(26)31/h6-18,23-24,32,37H,19-22H2,1-5H3/b25-6+
InChIKeyYWQAWAFDNXSFNU-KXEZBXAJSA-N
MW540.77 g/mol
LogP7.37
Rot. Bonds12

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

4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 129156873) has the molecular formula C34H40N2O2S and a molecular weight of 540.77 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID129156873
Molecular FormulaC34H40N2O2S
Molecular Weight540.77 g/mol
Exact Mass540.28
IUPAC Name4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESC/C=C(\CCSC)c1cnc(OC)c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)c1
InChIInChI=1S/C34H40N2O2S/c1-6-25(19-22-39-5)28-23-30(33(38-4)35-24-28)32(27-14-8-7-9-15-27)34(37,20-21-36(2)3)31-18-12-16-26-13-10-11-17-29(26)31/h6-18,23-24,32,37H,19-22H2,1-5H3/b25-6+
InChIKeyYWQAWAFDNXSFNU-KXEZBXAJSA-N
XLogP7.37
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 129156873) is 4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is C/C=C(\CCSC)c1cnc(OC)c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)c1.
What is the InChIKey of 4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is YWQAWAFDNXSFNU-KXEZBXAJSA-N. The full InChI is InChI=1S/C34H40N2O2S/c1-6-25(19-22-39-5)28-23-30(33(38-4)35-24-28)32(27-14-8-7-9-15-27)34(37,20-21-36(2)3)31-18-12-16-26-13-10-11-17-29(26)31/h6-18,23-24,32,37H,19-22H2,1-5H3/b25-6+.
What are the key properties of 4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 540.77 g/mol, XLogP of 7.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 129156873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).