benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

C24H22ClN3O3 — CID 87624420

IUPACbenzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC1CC(NC(=O)OCc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C24H22ClN3O3/c1-16-13-20(27-24(30)31-15-17-7-3-2-4-8-17)19-9-5-6-10-21(19)28(16)23(29)18-11-12-22(25)26-14-18/h2-12,14,16,20H,13,15H2,1H3,(H,27,30)
InChIKeyHHJUEAZVCYHLAF-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.14
Rot. Bonds4

About benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 87624420) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID87624420
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Namebenzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC1CC(NC(=O)OCc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C24H22ClN3O3/c1-16-13-20(27-24(30)31-15-17-7-3-2-4-8-17)19-9-5-6-10-21(19)28(16)23(29)18-11-12-22(25)26-14-18/h2-12,14,16,20H,13,15H2,1H3,(H,27,30)
InChIKeyHHJUEAZVCYHLAF-UHFFFAOYSA-N
XLogP5.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 21092862
benzyl N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 68918237
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
ethyl (2R,4S)-2-methyl-4-(phenylmethoxycarbonylamino)-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
CID 15485715
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 585634
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 1102966
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974
methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 87793698
1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 10223541
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114765
[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114767

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 87624420) is benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC1CC(NC(=O)OCc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)nc1.
What is the InChIKey of benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is HHJUEAZVCYHLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-16-13-20(27-24(30)31-15-17-7-3-2-4-8-17)19-9-5-6-10-21(19)28(16)23(29)18-11-12-22(25)26-14-18/h2-12,14,16,20H,13,15H2,1H3,(H,27,30).
What are the key properties of benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 435.91 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 87624420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).