benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate

C22H24BrN3O3 — CID 130202647

IUPACbenzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(Br)nc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)C1C1CC1
InChIInChI=1S/C22H24BrN3O3/c1-13-19(25-22(28)29-12-15-6-4-3-5-7-15)20-17(10-11-18(23)24-20)26(14(2)27)21(13)16-8-9-16/h3-7,10-11,13,16,19,21H,8-9,12H2,1-2H3,(H,25,28)/t13-,19-,21?/m1/s1
InChIKeyKSVLYTPRCUSZQX-WPTUTSLNSA-N
MW458.36 g/mol
LogP4.59
Rot. Bonds4

About benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate

benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate (PubChem CID 130202647) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate
PubChem CID130202647
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Namebenzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(Br)nc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)C1C1CC1
InChIInChI=1S/C22H24BrN3O3/c1-13-19(25-22(28)29-12-15-6-4-3-5-7-15)20-17(10-11-18(23)24-20)26(14(2)27)21(13)16-8-9-16/h3-7,10-11,13,16,19,21H,8-9,12H2,1-2H3,(H,25,28)/t13-,19-,21?/m1/s1
InChIKeyKSVLYTPRCUSZQX-WPTUTSLNSA-N
XLogP4.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.59
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

benzyl N-[(3R,4R)-1-acetyl-2-cyclobutyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 129081153
4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081167
benzyl N-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-7-methoxy-3-methyl-3,4-dihydro-2H-1,6-naphthyridin-4-yl]carbamate
CID 118673223
benzyl N-[(2S,3R,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]carbamate
CID 142798871
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 90434801
ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081309
ethyl (2S,3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 130199802
1-[(3R)-4-anilino-2-cyclopropyl-6-(1-ethylpyrazol-4-yl)-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 130197985
benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 118673157
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate?
The IUPAC name of benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate (CID 130202647) is benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate is CC(=O)N1c2ccc(Br)nc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)C1C1CC1.
What is the InChIKey of benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate?
The InChIKey is KSVLYTPRCUSZQX-WPTUTSLNSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-13-19(25-22(28)29-12-15-6-4-3-5-7-15)20-17(10-11-18(23)24-20)26(14(2)27)21(13)16-8-9-16/h3-7,10-11,13,16,19,21H,8-9,12H2,1-2H3,(H,25,28)/t13-,19-,21?/m1/s1.
What are the key properties of benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate?
benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate has a molecular weight of 458.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate is sourced from PubChem (CID 130202647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).