4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide

C26H32ClN3O3 — CID 155138492

IUPAC4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide
SMILESCCCC[C@H]1Cc2cc(OC)cnc2[C@H](c2ccc(C(=O)NC3CCC3)cc2)N1C(=O)CCl
InChIInChI=1S/C26H32ClN3O3/c1-3-4-8-21-13-19-14-22(33-2)16-28-24(19)25(30(21)23(31)15-27)17-9-11-18(12-10-17)26(32)29-20-6-5-7-20/h9-12,14,16,20-21,25H,3-8,13,15H2,1-2H3,(H,29,32)/t21-,25-/m0/s1
InChIKeyXZHLRXWFACVHKY-OFVILXPXSA-N
MW470.01 g/mol
LogP4.64
Rot. Bonds8

About 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide

4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide (PubChem CID 155138492) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide.

Molecular Properties

Compound Name4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide
PubChem CID155138492
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide
SMILESCCCC[C@H]1Cc2cc(OC)cnc2[C@H](c2ccc(C(=O)NC3CCC3)cc2)N1C(=O)CCl
InChIInChI=1S/C26H32ClN3O3/c1-3-4-8-21-13-19-14-22(33-2)16-28-24(19)25(30(21)23(31)15-27)17-9-11-18(12-10-17)26(32)29-20-6-5-7-20/h9-12,14,16,20-21,25H,3-8,13,15H2,1-2H3,(H,29,32)/t21-,25-/m0/s1
InChIKeyXZHLRXWFACVHKY-OFVILXPXSA-N
XLogP4.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide
CID 155138352
4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 175209570
4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 139446971
5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide
CID 155125142
4-butoxy-N-cyclobutylbenzamide
CID 71449411
methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 155138502
tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155138581
1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171053915
1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617973
4-butyl-N-cyclopentylbenzamide
CID 60674795
methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
CID 155138097
N-(4-chlorocyclohexyl)-4-methoxybenzamide
CID 114297313

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide?
The IUPAC name of 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide (CID 155138492) is 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide.
What is the SMILES notation for 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide?
The canonical SMILES for 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide is CCCC[C@H]1Cc2cc(OC)cnc2[C@H](c2ccc(C(=O)NC3CCC3)cc2)N1C(=O)CCl.
What is the InChIKey of 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide?
The InChIKey is XZHLRXWFACVHKY-OFVILXPXSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-3-4-8-21-13-19-14-22(33-2)16-28-24(19)25(30(21)23(31)15-27)17-9-11-18(12-10-17)26(32)29-20-6-5-7-20/h9-12,14,16,20-21,25H,3-8,13,15H2,1-2H3,(H,29,32)/t21-,25-/m0/s1.
What are the key properties of 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide?
4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide has a molecular weight of 470.01 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide is sourced from PubChem (CID 155138492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).