6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide

C32H31N5O3 — CID 177319734

IUPAC6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)N(C)CCCc4cc(C)no4)cc3)c2c1
InChIInChI=1S/C32H31N5O3/c1-20-15-21(2)30-27(16-20)28(18-29(35-30)24-7-5-13-33-19-24)31(38)34-25-11-9-23(10-12-25)32(39)37(4)14-6-8-26-17-22(3)36-40-26/h5,7,9-13,15-19H,6,8,14H2,1-4H3,(H,34,38)
InChIKeyWVPOODVGHIIZEI-UHFFFAOYSA-N
MW533.63 g/mol
LogP6.17
Rot. Bonds8

About 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide

6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 177319734) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID177319734
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)N(C)CCCc4cc(C)no4)cc3)c2c1
InChIInChI=1S/C32H31N5O3/c1-20-15-21(2)30-27(16-20)28(18-29(35-30)24-7-5-13-33-19-24)31(38)34-25-11-9-23(10-12-25)32(39)37(4)14-6-8-26-17-22(3)36-40-26/h5,7,9-13,15-19H,6,8,14H2,1-4H3,(H,34,38)
InChIKeyWVPOODVGHIIZEI-UHFFFAOYSA-N
XLogP6.17
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (CID 177319734) is 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)N(C)CCCc4cc(C)no4)cc3)c2c1.
What is the InChIKey of 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is WVPOODVGHIIZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-20-15-21(2)30-27(16-20)28(18-29(35-30)24-7-5-13-33-19-24)31(38)34-25-11-9-23(10-12-25)32(39)37(4)14-6-8-26-17-22(3)36-40-26/h5,7,9-13,15-19H,6,8,14H2,1-4H3,(H,34,38).
What are the key properties of 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-N-[4-[methyl-[3-(3-methyl-1,2-oxazol-5-yl)propyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 177319734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).