(2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C27H31N3O3 — CID 52521046

IUPAC(2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(C(=O)c2cc3cc(OC)ccc3nc2C)c2ccccc21
InChIInChI=1S/C27H31N3O3/c1-6-16(2)28-26(31)23-13-17(3)30(25-10-8-7-9-21(23)25)27(32)22-15-19-14-20(33-5)11-12-24(19)29-18(22)4/h7-12,14-17,23H,6,13H2,1-5H3,(H,28,31)/t16-,17-,23-/m0/s1
InChIKeyZDFSZARWODGXDG-QQMNAOGKSA-N
MW445.56 g/mol
LogP4.99
Rot. Bonds5

About (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 52521046) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID52521046
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(C(=O)c2cc3cc(OC)ccc3nc2C)c2ccccc21
InChIInChI=1S/C27H31N3O3/c1-6-16(2)28-26(31)23-13-17(3)30(25-10-8-7-9-21(23)25)27(32)22-15-19-14-20(33-5)11-12-24(19)29-18(22)4/h7-12,14-17,23H,6,13H2,1-5H3,(H,28,31)/t16-,17-,23-/m0/s1
InChIKeyZDFSZARWODGXDG-QQMNAOGKSA-N
XLogP4.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(6-methoxy-2-methylquinolin-3-yl)-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 47029898
N-benzyl-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 69401991
(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 98730493
N-(2-cyclopropylethyl)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 90881986
(2R,4R)-N-[(2S)-butan-2-yl]-1-[2-(ethylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 100893412
N-[1-(6-methoxy-2-methylquinoline-3-carbonyl)piperidin-4-yl]benzamide
CID 34424258
(2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 52519660
N-(3,4-dimethylphenyl)-N-ethyl-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165995
[4-(1-hydroxyethyl)piperidin-1-yl]-(7-methoxy-2-methylquinolin-3-yl)methanone
CID 111429757
N-butan-2-yl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51129413
4-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]hexanamide
CID 175245779
(2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 52508029

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 52521046) is (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is CC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(C(=O)c2cc3cc(OC)ccc3nc2C)c2ccccc21.
What is the InChIKey of (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is ZDFSZARWODGXDG-QQMNAOGKSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-6-16(2)28-26(31)23-13-17(3)30(25-10-8-7-9-21(23)25)27(32)22-15-19-14-20(33-5)11-12-24(19)29-18(22)4/h7-12,14-17,23H,6,13H2,1-5H3,(H,28,31)/t16-,17-,23-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-butan-2-yl]-1-(6-methoxy-2-methylquinoline-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 52521046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).