N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine

C24H25ClN4O — CID 123533490

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine
SMILES[C-]#[N+]c1cc(CC)c2nc3c(c(NCc4ccc(OC)c(Cl)c4)c2c1)CN(C)CC3
InChIInChI=1S/C24H25ClN4O/c1-5-16-11-17(26-2)12-18-23(16)28-21-8-9-29(3)14-19(21)24(18)27-13-15-6-7-22(30-4)20(25)10-15/h6-7,10-12H,5,8-9,13-14H2,1,3-4H3,(H,27,28)
InChIKeyNIMOMCTUHVKDBR-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.61
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine (PubChem CID 123533490) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine
PubChem CID123533490
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine
SMILES[C-]#[N+]c1cc(CC)c2nc3c(c(NCc4ccc(OC)c(Cl)c4)c2c1)CN(C)CC3
InChIInChI=1S/C24H25ClN4O/c1-5-16-11-17(26-2)12-18-23(16)28-21-8-9-29(3)14-19(21)24(18)27-13-15-6-7-22(30-4)20(25)10-15/h6-7,10-12H,5,8-9,13-14H2,1,3-4H3,(H,27,28)
InChIKeyNIMOMCTUHVKDBR-UHFFFAOYSA-N
XLogP5.61
TPSA41.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine (CID 123533490) is N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine is [C-]#[N+]c1cc(CC)c2nc3c(c(NCc4ccc(OC)c(Cl)c4)c2c1)CN(C)CC3.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine?
The InChIKey is NIMOMCTUHVKDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-5-16-11-17(26-2)12-18-23(16)28-21-8-9-29(3)14-19(21)24(18)27-13-15-6-7-22(30-4)20(25)10-15/h6-7,10-12H,5,8-9,13-14H2,1,3-4H3,(H,27,28).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine has a molecular weight of 420.94 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine is sourced from PubChem (CID 123533490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).