N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide

C46H49ClN8O6 — CID 146279891

IUPACN-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide
SMILESCc1cc(C(=O)N(c2ncc(C3(C)ON=C(c4ccc(C(=O)N(c5ncccc5Cl)C5CCCNC5)cc4C)C3=O)cc2C)C2CCCNC2)ccc1C1=NOC(C)(C)C1=O
InChIInChI=1S/C46H49ClN8O6/c1-26-20-29(13-15-34(26)37-39(56)45(4,5)60-52-37)43(58)54(32-10-7-17-48-24-32)41-28(3)22-31(23-51-41)46(6)40(57)38(53-61-46)35-16-14-30(21-27(35)2)44(59)55(33-11-8-18-49-25-33)42-36(47)12-9-19-50-42/h9,12-16,19-23,32-33,48-49H,7-8,10-11,17-18,24-25H2,1-6H3
InChIKeyAOPLOXPWAHXXHS-UHFFFAOYSA-N
MW845.40 g/mol
LogP6.15
Rot. Bonds9

About N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide

N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide (PubChem CID 146279891) has the molecular formula C46H49ClN8O6 and a molecular weight of 845.40 g/mol. Its IUPAC name is N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide
PubChem CID146279891
Molecular FormulaC46H49ClN8O6
Molecular Weight845.40 g/mol
Exact Mass844.35
IUPAC NameN-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide
SMILESCc1cc(C(=O)N(c2ncc(C3(C)ON=C(c4ccc(C(=O)N(c5ncccc5Cl)C5CCCNC5)cc4C)C3=O)cc2C)C2CCCNC2)ccc1C1=NOC(C)(C)C1=O
InChIInChI=1S/C46H49ClN8O6/c1-26-20-29(13-15-34(26)37-39(56)45(4,5)60-52-37)43(58)54(32-10-7-17-48-24-32)41-28(3)22-31(23-51-41)46(6)40(57)38(53-61-46)35-16-14-30(21-27(35)2)44(59)55(33-11-8-18-49-25-33)42-36(47)12-9-19-50-42/h9,12-16,19-23,32-33,48-49H,7-8,10-11,17-18,24-25H2,1-6H3
InChIKeyAOPLOXPWAHXXHS-UHFFFAOYSA-N
XLogP6.15
TPSA167.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.40
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide?
The IUPAC name of N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide (CID 146279891) is N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide.
What is the SMILES notation for N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide?
The canonical SMILES for N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide is Cc1cc(C(=O)N(c2ncc(C3(C)ON=C(c4ccc(C(=O)N(c5ncccc5Cl)C5CCCNC5)cc4C)C3=O)cc2C)C2CCCNC2)ccc1C1=NOC(C)(C)C1=O.
What is the InChIKey of N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide?
The InChIKey is AOPLOXPWAHXXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClN8O6/c1-26-20-29(13-15-34(26)37-39(56)45(4,5)60-52-37)43(58)54(32-10-7-17-48-24-32)41-28(3)22-31(23-51-41)46(6)40(57)38(53-61-46)35-16-14-30(21-27(35)2)44(59)55(33-11-8-18-49-25-33)42-36(47)12-9-19-50-42/h9,12-16,19-23,32-33,48-49H,7-8,10-11,17-18,24-25H2,1-6H3.
What are the key properties of N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide?
N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide has a molecular weight of 845.40 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyridinyl)-4-[5-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-3-methyl-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 146279891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).