(3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane

C30H36N2O4S — CID 160757043

IUPAC(3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane
SMILESCOc1ccc(-c2ccccn2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.S
InChIInChI=1S/C30H34N2O4.H2S/c1-35-24-10-11-26(28-7-2-3-14-31-28)29(18-24)32-15-12-21(13-16-32)20-36-25-6-4-5-23(17-25)27(19-30(33)34)22-8-9-22;/h2-7,10-11,14,17-18,21-22,27H,8-9,12-13,15-16,19-20H2,1H3,(H,33,34);1H2/t27-;/m0./s1
InChIKeyRXOLSXDZRJNLRD-YCBFMBTMSA-N
MW520.70 g/mol
LogP6.13
Rot. Bonds10

About (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane

(3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane (PubChem CID 160757043) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane
PubChem CID160757043
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane
SMILESCOc1ccc(-c2ccccn2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.S
InChIInChI=1S/C30H34N2O4.H2S/c1-35-24-10-11-26(28-7-2-3-14-31-28)29(18-24)32-15-12-21(13-16-32)20-36-25-6-4-5-23(17-25)27(19-30(33)34)22-8-9-22;/h2-7,10-11,14,17-18,21-22,27H,8-9,12-13,15-16,19-20H2,1H3,(H,33,34);1H2/t27-;/m0./s1
InChIKeyRXOLSXDZRJNLRD-YCBFMBTMSA-N
XLogP6.13
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314429
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314428
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146328758
(3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 146314289
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314499
3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294298
(3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314480
3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294224
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 146314426
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoropropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314583
3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 146314437

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane (CID 160757043) is (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane is COc1ccc(-c2ccccn2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.S.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane?
The InChIKey is RXOLSXDZRJNLRD-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H34N2O4.H2S/c1-35-24-10-11-26(28-7-2-3-14-31-28)29(18-24)32-15-12-21(13-16-32)20-36-25-6-4-5-23(17-25)27(19-30(33)34)22-8-9-22;/h2-7,10-11,14,17-18,21-22,27H,8-9,12-13,15-16,19-20H2,1H3,(H,33,34);1H2/t27-;/m0./s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane?
(3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane has a molecular weight of 520.70 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane is sourced from PubChem (CID 160757043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).