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

C36H39N7O5S — CID 138540004

IUPAC3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C36H39N7O5S/c1-23-30(49-32(39-23)25-9-10-29(48-3)37-19-25)35(46)42-16-12-26(28(20-42)24-7-5-4-6-8-24)33(44)41-17-13-36(47,14-18-41)21-43-22-38-31-27(34(43)45)11-15-40(31)2/h4-11,15,19,22,26,28,47H,12-14,16-18,20-21H2,1-3H3/t26-,28+/m1/s1
InChIKeyDPGMHBJEBOQQTC-IAPPQJPRSA-N
MW681.82 g/mol
LogP3.87
Rot. Bonds7

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

3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540004) has the molecular formula C36H39N7O5S and a molecular weight of 681.82 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138540004
Molecular FormulaC36H39N7O5S
Molecular Weight681.82 g/mol
Exact Mass681.27
IUPAC Name3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C36H39N7O5S/c1-23-30(49-32(39-23)25-9-10-29(48-3)37-19-25)35(46)42-16-12-26(28(20-42)24-7-5-4-6-8-24)33(44)41-17-13-36(47,14-18-41)21-43-22-38-31-27(34(43)45)11-15-40(31)2/h4-11,15,19,22,26,28,47H,12-14,16-18,20-21H2,1-3H3/t26-,28+/m1/s1
InChIKeyDPGMHBJEBOQQTC-IAPPQJPRSA-N
XLogP3.87
TPSA135.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540004) is 3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is DPGMHBJEBOQQTC-IAPPQJPRSA-N. The full InChI is InChI=1S/C36H39N7O5S/c1-23-30(49-32(39-23)25-9-10-29(48-3)37-19-25)35(46)42-16-12-26(28(20-42)24-7-5-4-6-8-24)33(44)41-17-13-36(47,14-18-41)21-43-22-38-31-27(34(43)45)11-15-40(31)2/h4-11,15,19,22,26,28,47H,12-14,16-18,20-21H2,1-3H3/t26-,28+/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 681.82 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R,4R)-1-[2-(6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).