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]-9-methylpyrimido[4,5-b]indol-4-one

C40H41N7O4S — CID 138608313

IUPAC3-[[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]-9-methylpyrimido[4,5-b]indol-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(c5=O)c5ccccc5n6C)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C40H41N7O4S/c1-25-13-14-28(21-41-25)36-43-26(2)34(52-36)39(50)46-18-15-29(31(22-46)27-9-5-4-6-10-27)37(48)45-19-16-40(51,17-20-45)23-47-24-42-35-33(38(47)49)30-11-7-8-12-32(30)44(35)3/h4-14,21,24,29,31,51H,15-20,22-23H2,1-3H3/t29-,31+/m1/s1
InChIKeyQSBJXDQRXBURFY-VEEOACQBSA-N
MW715.88 g/mol
LogP5.32
Rot. Bonds6

About 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]-9-methylpyrimido[4,5-b]indol-4-one

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]-9-methylpyrimido[4,5-b]indol-4-one (PubChem CID 138608313) has the molecular formula C40H41N7O4S and a molecular weight of 715.88 g/mol. Its IUPAC name is 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]-9-methylpyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[[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]-9-methylpyrimido[4,5-b]indol-4-one
PubChem CID138608313
Molecular FormulaC40H41N7O4S
Molecular Weight715.88 g/mol
Exact Mass715.29
IUPAC Name3-[[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]-9-methylpyrimido[4,5-b]indol-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(c5=O)c5ccccc5n6C)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C40H41N7O4S/c1-25-13-14-28(21-41-25)36-43-26(2)34(52-36)39(50)46-18-15-29(31(22-46)27-9-5-4-6-10-27)37(48)45-19-16-40(51,17-20-45)23-47-24-42-35-33(38(47)49)30-11-7-8-12-32(30)44(35)3/h4-14,21,24,29,31,51H,15-20,22-23H2,1-3H3/t29-,31+/m1/s1
InChIKeyQSBJXDQRXBURFY-VEEOACQBSA-N
XLogP5.32
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.88
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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]-9-methylpyrimido[4,5-b]indol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-9-methylpyrimido[4,5-b]indol-4-one?
The IUPAC name of 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]-9-methylpyrimido[4,5-b]indol-4-one (CID 138608313) is 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]-9-methylpyrimido[4,5-b]indol-4-one.
What is the SMILES notation for 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]-9-methylpyrimido[4,5-b]indol-4-one?
The canonical SMILES for 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]-9-methylpyrimido[4,5-b]indol-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(c5=O)c5ccccc5n6C)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 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]-9-methylpyrimido[4,5-b]indol-4-one?
The InChIKey is QSBJXDQRXBURFY-VEEOACQBSA-N. The full InChI is InChI=1S/C40H41N7O4S/c1-25-13-14-28(21-41-25)36-43-26(2)34(52-36)39(50)46-18-15-29(31(22-46)27-9-5-4-6-10-27)37(48)45-19-16-40(51,17-20-45)23-47-24-42-35-33(38(47)49)30-11-7-8-12-32(30)44(35)3/h4-14,21,24,29,31,51H,15-20,22-23H2,1-3H3/t29-,31+/m1/s1.
What are the key properties of 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]-9-methylpyrimido[4,5-b]indol-4-one?
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]-9-methylpyrimido[4,5-b]indol-4-one has a molecular weight of 715.88 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-9-methylpyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 138608313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).