4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol

C29H23ClN2O — CID 136781562

IUPAC4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol
SMILESOc1ccc(-c2nc3ccc4ccccc4c3c3c2CN(Cc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C29H23ClN2O/c30-25-16-21(11-13-27(25)33)29-24-18-32(17-19-6-2-1-3-7-19)15-14-23(24)28-22-9-5-4-8-20(22)10-12-26(28)31-29/h1-13,16,33H,14-15,17-18H2
InChIKeySUYLBSILGISXIC-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.97
Rot. Bonds3

About 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol

4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol (PubChem CID 136781562) has the molecular formula C29H23ClN2O and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol.

Molecular Properties

Compound Name4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol
PubChem CID136781562
Molecular FormulaC29H23ClN2O
Molecular Weight450.97 g/mol
Exact Mass450.15
IUPAC Name4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol
SMILESOc1ccc(-c2nc3ccc4ccccc4c3c3c2CN(Cc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C29H23ClN2O/c30-25-16-21(11-13-27(25)33)29-24-18-32(17-19-6-2-1-3-7-19)15-14-23(24)28-22-9-5-4-8-20(22)10-12-26(28)31-29/h1-13,16,33H,14-15,17-18H2
InChIKeySUYLBSILGISXIC-UHFFFAOYSA-N
XLogP6.97
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol
CID 136781639
2-methoxy-5-(3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
CID 110532509
3-ethyl-5-(3-phenylmethoxyphenyl)-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110530166
4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-N,N-dimethylaniline
CID 110533610
5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110529915
5-(3-methoxyphenyl)-3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110533529
3-propyl-5-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110531259
5-(4-methoxy-3-nitrophenyl)-3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110530904
9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
CID 102408042
3-ethyl-5-(5-methylfuran-2-yl)-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110536325
2-benzyl-5,6-dichloro-3,4-dihydro-1H-benzo[b][1,7]naphthyridine
CID 10569367
4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535496

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol?
The IUPAC name of 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol (CID 136781562) is 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol.
What is the SMILES notation for 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol?
The canonical SMILES for 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol is Oc1ccc(-c2nc3ccc4ccccc4c3c3c2CN(Cc2ccccc2)CC3)cc1Cl.
What is the InChIKey of 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol?
The InChIKey is SUYLBSILGISXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O/c30-25-16-21(11-13-27(25)33)29-24-18-32(17-19-6-2-1-3-7-19)15-14-23(24)28-22-9-5-4-8-20(22)10-12-26(28)31-29/h1-13,16,33H,14-15,17-18H2.
What are the key properties of 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol?
4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol has a molecular weight of 450.97 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol is sourced from PubChem (CID 136781562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).