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

C31H29N5O3 — CID 177319648

IUPAC6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)N(C)CCc4cc(C)no4)cc3)c2c1
InChIInChI=1S/C31H29N5O3/c1-19-14-20(2)29-26(15-19)27(17-28(34-29)23-6-5-12-32-18-23)30(37)33-24-9-7-22(8-10-24)31(38)36(4)13-11-25-16-21(3)35-39-25/h5-10,12,14-18H,11,13H2,1-4H3,(H,33,37)
InChIKeyRQOKCSASLCNEFH-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.78
Rot. Bonds7

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

6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 177319648) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID177319648
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)N(C)CCc4cc(C)no4)cc3)c2c1
InChIInChI=1S/C31H29N5O3/c1-19-14-20(2)29-26(15-19)27(17-28(34-29)23-6-5-12-32-18-23)30(37)33-24-9-7-22(8-10-24)31(38)36(4)13-11-25-16-21(3)35-39-25/h5-10,12,14-18H,11,13H2,1-4H3,(H,33,37)
InChIKeyRQOKCSASLCNEFH-UHFFFAOYSA-N
XLogP5.78
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.78
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-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of 6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (CID 177319648) is 6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for 6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for 6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)N(C)CCc4cc(C)no4)cc3)c2c1.
What is the InChIKey of 6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is RQOKCSASLCNEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-19-14-20(2)29-26(15-19)27(17-28(34-29)23-6-5-12-32-18-23)30(37)33-24-9-7-22(8-10-24)31(38)36(4)13-11-25-16-21(3)35-39-25/h5-10,12,14-18H,11,13H2,1-4H3,(H,33,37).
What are the key properties of 6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
6,8-dimethyl-N-[4-[methyl-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 5.78, 7 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-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 177319648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).