4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid

C32H39N3O4S — CID 121305347

IUPAC4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid
SMILESCCC(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2)C1CCN(C(=O)O)CC1
InChIInChI=1S/C32H39N3O4S/c1-5-25(24-11-14-34(15-12-24)32(37)38)29-22(4)28-27(40-29)13-16-35(31(28)36)18-26-20(2)17-21(3)33-30(26)39-19-23-9-7-6-8-10-23/h6-10,17,24-25H,5,11-16,18-19H2,1-4H3,(H,37,38)
InChIKeyNQLFSDBCPWDXGG-UHFFFAOYSA-N
MW561.75 g/mol
LogP6.73
Rot. Bonds8

About 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid

4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid (PubChem CID 121305347) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid
PubChem CID121305347
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Name4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid
SMILESCCC(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2)C1CCN(C(=O)O)CC1
InChIInChI=1S/C32H39N3O4S/c1-5-25(24-11-14-34(15-12-24)32(37)38)29-22(4)28-27(40-29)13-16-35(31(28)36)18-26-20(2)17-21(3)33-30(26)39-19-23-9-7-6-8-10-23/h6-10,17,24-25H,5,11-16,18-19H2,1-4H3,(H,37,38)
InChIKeyNQLFSDBCPWDXGG-UHFFFAOYSA-N
XLogP6.73
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid (CID 121305347) is 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid is CCC(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid?
The InChIKey is NQLFSDBCPWDXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-5-25(24-11-14-34(15-12-24)32(37)38)29-22(4)28-27(40-29)13-16-35(31(28)36)18-26-20(2)17-21(3)33-30(26)39-19-23-9-7-6-8-10-23/h6-10,17,24-25H,5,11-16,18-19H2,1-4H3,(H,37,38).
What are the key properties of 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid?
4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid has a molecular weight of 561.75 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 121305347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).