10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile

C22H21ClN4O — CID 71666278

IUPAC10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile
SMILESCOc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C)C3)cc1Cl
InChIInChI=1S/C22H21ClN4O/c1-27-8-7-20-17(13-27)22(16-9-14(11-24)3-5-19(16)26-20)25-12-15-4-6-21(28-2)18(23)10-15/h3-6,9-10H,7-8,12-13H2,1-2H3,(H,25,26)
InChIKeySZSQUMVPZIONEO-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.37
Rot. Bonds4

About 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile

10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile (PubChem CID 71666278) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile.

Molecular Properties

Compound Name10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile
PubChem CID71666278
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile
SMILESCOc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C)C3)cc1Cl
InChIInChI=1S/C22H21ClN4O/c1-27-8-7-20-17(13-27)22(16-9-14(11-24)3-5-19(16)26-20)25-12-15-4-6-21(28-2)18(23)10-15/h3-6,9-10H,7-8,12-13H2,1-2H3,(H,25,26)
InChIKeySZSQUMVPZIONEO-UHFFFAOYSA-N
XLogP4.37
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile?
The IUPAC name of 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile (CID 71666278) is 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile.
What is the SMILES notation for 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile?
The canonical SMILES for 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile is COc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C)C3)cc1Cl.
What is the InChIKey of 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile?
The InChIKey is SZSQUMVPZIONEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-27-8-7-20-17(13-27)22(16-9-14(11-24)3-5-19(16)26-20)25-12-15-4-6-21(28-2)18(23)10-15/h3-6,9-10H,7-8,12-13H2,1-2H3,(H,25,26).
What are the key properties of 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile?
10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile has a molecular weight of 392.89 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile is sourced from PubChem (CID 71666278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).