1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide

C27H29N3O3 — CID 173098223

IUPAC1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide
SMILESCC(=O)N1c2ccccc2C(C)(c2ccc(OCc3ccncc3)cc2)C(C(N)=O)C1(C)C
InChIInChI=1S/C27H29N3O3/c1-18(31)30-23-8-6-5-7-22(23)27(4,24(25(28)32)26(30,2)3)20-9-11-21(12-10-20)33-17-19-13-15-29-16-14-19/h5-16,24H,17H2,1-4H3,(H2,28,32)
InChIKeyRBXISXCKZJANSG-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.21
Rot. Bonds5

About 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide

1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide (PubChem CID 173098223) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide
PubChem CID173098223
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide
SMILESCC(=O)N1c2ccccc2C(C)(c2ccc(OCc3ccncc3)cc2)C(C(N)=O)C1(C)C
InChIInChI=1S/C27H29N3O3/c1-18(31)30-23-8-6-5-7-22(23)27(4,24(25(28)32)26(30,2)3)20-9-11-21(12-10-20)33-17-19-13-15-29-16-14-19/h5-16,24H,17H2,1-4H3,(H2,28,32)
InChIKeyRBXISXCKZJANSG-UHFFFAOYSA-N
XLogP4.21
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide?
The IUPAC name of 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide (CID 173098223) is 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide.
What is the SMILES notation for 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide?
The canonical SMILES for 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide is CC(=O)N1c2ccccc2C(C)(c2ccc(OCc3ccncc3)cc2)C(C(N)=O)C1(C)C.
What is the InChIKey of 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide?
The InChIKey is RBXISXCKZJANSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18(31)30-23-8-6-5-7-22(23)27(4,24(25(28)32)26(30,2)3)20-9-11-21(12-10-20)33-17-19-13-15-29-16-14-19/h5-16,24H,17H2,1-4H3,(H2,28,32).
What are the key properties of 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide?
1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2,2,4-trimethyl-4-[4-(pyridin-4-ylmethoxy)phenyl]-3H-quinoline-3-carboxamide is sourced from PubChem (CID 173098223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).