5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide

C46H49N9O6 — CID 146279902

IUPAC5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
SMILESCc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(c3cnc(N(C(=O)c4ccc(C5=NOC(C)(C)C5=O)cc4)[C@@H]4CCCNC4)c(C4CC4)c3)C2=O)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C46H49N9O6/c1-27-8-5-21-49-41(27)54(33-9-6-19-47-25-33)44(59)36-18-17-31(23-50-36)38-40(57)46(4,61-53-38)32-22-35(28-11-12-28)42(51-24-32)55(34-10-7-20-48-26-34)43(58)30-15-13-29(14-16-30)37-39(56)45(2,3)60-52-37/h5,8,13-18,21-24,28,33-34,47-48H,6-7,9-12,19-20,25-26H2,1-4H3/t33-,34-,46?/m1/s1
InChIKeyRXIAPLHEFIZHJU-GNXUKKIKSA-N
MW823.96 g/mol
LogP5.16
Rot. Bonds10

About 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide

5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide (PubChem CID 146279902) has the molecular formula C46H49N9O6 and a molecular weight of 823.96 g/mol. Its IUPAC name is 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
PubChem CID146279902
Molecular FormulaC46H49N9O6
Molecular Weight823.96 g/mol
Exact Mass823.38
IUPAC Name5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
SMILESCc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(c3cnc(N(C(=O)c4ccc(C5=NOC(C)(C)C5=O)cc4)[C@@H]4CCCNC4)c(C4CC4)c3)C2=O)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C46H49N9O6/c1-27-8-5-21-49-41(27)54(33-9-6-19-47-25-33)44(59)36-18-17-31(23-50-36)38-40(57)46(4,61-53-38)32-22-35(28-11-12-28)42(51-24-32)55(34-10-7-20-48-26-34)43(58)30-15-13-29(14-16-30)37-39(56)45(2,3)60-52-37/h5,8,13-18,21-24,28,33-34,47-48H,6-7,9-12,19-20,25-26H2,1-4H3/t33-,34-,46?/m1/s1
InChIKeyRXIAPLHEFIZHJU-GNXUKKIKSA-N
XLogP5.16
TPSA180.67 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.96
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide (CID 146279902) is 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide is Cc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(c3cnc(N(C(=O)c4ccc(C5=NOC(C)(C)C5=O)cc4)[C@@H]4CCCNC4)c(C4CC4)c3)C2=O)cn1)[C@@H]1CCCNC1.
What is the InChIKey of 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
The InChIKey is RXIAPLHEFIZHJU-GNXUKKIKSA-N. The full InChI is InChI=1S/C46H49N9O6/c1-27-8-5-21-49-41(27)54(33-9-6-19-47-25-33)44(59)36-18-17-31(23-50-36)38-40(57)46(4,61-53-38)32-22-35(28-11-12-28)42(51-24-32)55(34-10-7-20-48-26-34)43(58)30-15-13-29(14-16-30)37-39(56)45(2,3)60-52-37/h5,8,13-18,21-24,28,33-34,47-48H,6-7,9-12,19-20,25-26H2,1-4H3/t33-,34-,46?/m1/s1.
What are the key properties of 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide?
5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 823.96 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-cyclopropyl-6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146279902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).