2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide

C39H39N7O2 — CID 66638949

IUPAC2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
SMILESCc1ccc(C=NNC(=O)c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CN3CCc4nc5ncccc5cc4C3)c2)cc1
InChIInChI=1S/C39H39N7O2/c1-27-10-12-28(13-11-27)24-41-44-39(48)34-23-33(46-18-3-2-4-19-46)14-15-36(34)43-38(47)31-8-5-7-29(21-31)25-45-20-16-35-32(26-45)22-30-9-6-17-40-37(30)42-35/h5-15,17,21-24H,2-4,16,18-20,25-26H2,1H3,(H,43,47)(H,44,48)
InChIKeyLYKXKASFCNRVIP-UHFFFAOYSA-N
MW637.79 g/mol
LogP6.50
Rot. Bonds8

About 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide

2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide (PubChem CID 66638949) has the molecular formula C39H39N7O2 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
PubChem CID66638949
Molecular FormulaC39H39N7O2
Molecular Weight637.79 g/mol
Exact Mass637.32
IUPAC Name2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
SMILESCc1ccc(C=NNC(=O)c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CN3CCc4nc5ncccc5cc4C3)c2)cc1
InChIInChI=1S/C39H39N7O2/c1-27-10-12-28(13-11-27)24-41-44-39(48)34-23-33(46-18-3-2-4-19-46)14-15-36(34)43-38(47)31-8-5-7-29(21-31)25-45-20-16-35-32(26-45)22-30-9-6-17-40-37(30)42-35/h5-15,17,21-24H,2-4,16,18-20,25-26H2,1H3,(H,43,47)(H,44,48)
InChIKeyLYKXKASFCNRVIP-UHFFFAOYSA-N
XLogP6.50
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide with MolForge

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Related Compounds

2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
CID 66638120
N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 66639324
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
CID 172988285
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 86709224
N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide
CID 71586267
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 87060866
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 87060854
3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638537
5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66638739
2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid
CID 122525169
4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid
CID 123460664
4-[2-[2-[2-[2-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid
CID 87060911

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide?
The IUPAC name of 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide (CID 66638949) is 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide.
What is the SMILES notation for 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide?
The canonical SMILES for 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide is Cc1ccc(C=NNC(=O)c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CN3CCc4nc5ncccc5cc4C3)c2)cc1.
What is the InChIKey of 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide?
The InChIKey is LYKXKASFCNRVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O2/c1-27-10-12-28(13-11-27)24-41-44-39(48)34-23-33(46-18-3-2-4-19-46)14-15-36(34)43-38(47)31-8-5-7-29(21-31)25-45-20-16-35-32(26-45)22-30-9-6-17-40-37(30)42-35/h5-15,17,21-24H,2-4,16,18-20,25-26H2,1H3,(H,43,47)(H,44,48).
What are the key properties of 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide?
2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide has a molecular weight of 637.79 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 66638949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).