7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

C40H45N7O4S — CID 138608488

IUPAC7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C6CCCC6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C40H45N7O4S/c1-26-12-13-29(22-41-26)36-43-27(2)34(52-36)39(50)45-18-14-31(33(23-45)28-8-4-3-5-9-28)37(48)44-20-16-40(51,17-21-44)24-46-25-42-35-32(38(46)49)15-19-47(35)30-10-6-7-11-30/h3-5,8-9,12-13,15,19,22,25,30-31,33,51H,6-7,10-11,14,16-18,20-21,23-24H2,1-2H3/t31-,33+/m1/s1
InChIKeyUZINEZZQMLNJAJ-VTIYRKAUSA-N
MW719.91 g/mol
LogP5.75
Rot. Bonds7

About 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138608488) has the molecular formula C40H45N7O4S and a molecular weight of 719.91 g/mol. Its IUPAC name is 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138608488
Molecular FormulaC40H45N7O4S
Molecular Weight719.91 g/mol
Exact Mass719.33
IUPAC Name7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C6CCCC6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C40H45N7O4S/c1-26-12-13-29(22-41-26)36-43-27(2)34(52-36)39(50)45-18-14-31(33(23-45)28-8-4-3-5-9-28)37(48)44-20-16-40(51,17-21-44)24-46-25-42-35-32(38(46)49)15-19-47(35)30-10-6-7-11-30/h3-5,8-9,12-13,15,19,22,25,30-31,33,51H,6-7,10-11,14,16-18,20-21,23-24H2,1-2H3/t31-,33+/m1/s1
InChIKeyUZINEZZQMLNJAJ-VTIYRKAUSA-N
XLogP5.75
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 138608488) is 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C6CCCC6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is UZINEZZQMLNJAJ-VTIYRKAUSA-N. The full InChI is InChI=1S/C40H45N7O4S/c1-26-12-13-29(22-41-26)36-43-27(2)34(52-36)39(50)45-18-14-31(33(23-45)28-8-4-3-5-9-28)37(48)44-20-16-40(51,17-21-44)24-46-25-42-35-32(38(46)49)15-19-47(35)30-10-6-7-11-30/h3-5,8-9,12-13,15,19,22,25,30-31,33,51H,6-7,10-11,14,16-18,20-21,23-24H2,1-2H3/t31-,33+/m1/s1.
What are the key properties of 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 719.91 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).