2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide

C29H34ClN5O3 — CID 53465009

IUPAC2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(NCC(=O)NC3CCCCC3)c2C1
InChIInChI=1S/C29H34ClN5O3/c1-38-26-12-11-19(30)15-25(26)34-28(37)18-35-14-13-24-22(17-35)29(21-9-5-6-10-23(21)33-24)31-16-27(36)32-20-7-3-2-4-8-20/h5-6,9-12,15,20H,2-4,7-8,13-14,16-18H2,1H3,(H,31,33)(H,32,36)(H,34,37)
InChIKeyJNOZQHOTXZCDGI-UHFFFAOYSA-N
MW536.08 g/mol
LogP4.75
Rot. Bonds8

About 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide

2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide (PubChem CID 53465009) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide
PubChem CID53465009
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Name2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(NCC(=O)NC3CCCCC3)c2C1
InChIInChI=1S/C29H34ClN5O3/c1-38-26-12-11-19(30)15-25(26)34-28(37)18-35-14-13-24-22(17-35)29(21-9-5-6-10-23(21)33-24)31-16-27(36)32-20-7-3-2-4-8-20/h5-6,9-12,15,20H,2-4,7-8,13-14,16-18H2,1H3,(H,31,33)(H,32,36)(H,34,37)
InChIKeyJNOZQHOTXZCDGI-UHFFFAOYSA-N
XLogP4.75
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[10-[[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]amino]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide
CID 53465011
N-(5-chloro-2-methoxyphenyl)-2-[10-(pyridin-4-ylamino)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetamide
CID 53465072
2-[[2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N,N-dimethylacetamide
CID 160991735
2-(10-amino-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)-N-(2,5-dichlorophenyl)acetamide
CID 53464883
N-(5-chloro-2-methoxyphenyl)-2-(2,3-dimethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetamide
CID 175651518
N-(5-chloro-2-methoxyphenyl)-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 60563453
2-ethyl-N-(2-methoxy-5-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804826
N-(5-chloro-2-methoxyphenyl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 60585239
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915968
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
N-(5-chloro-2-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 4060631
2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 29162746

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide?
The IUPAC name of 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide (CID 53465009) is 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide is COc1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(NCC(=O)NC3CCCCC3)c2C1.
What is the InChIKey of 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide?
The InChIKey is JNOZQHOTXZCDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-38-26-12-11-19(30)15-25(26)34-28(37)18-35-14-13-24-22(17-35)29(21-9-5-6-10-23(21)33-24)31-16-27(36)32-20-7-3-2-4-8-20/h5-6,9-12,15,20H,2-4,7-8,13-14,16-18H2,1H3,(H,31,33)(H,32,36)(H,34,37).
What are the key properties of 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide?
2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide has a molecular weight of 536.08 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl]amino]-N-cyclohexylacetamide is sourced from PubChem (CID 53465009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).