3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine

C26H22Cl2N2O2 — CID 143312503

IUPAC3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine
SMILESClc1ccc2c(c1)C1=C(CN2)C(c2cc3c(cc2Cl)OCO3)N(Cc2ccccc2)CC1
InChIInChI=1S/C26H22Cl2N2O2/c27-17-6-7-23-19(10-17)18-8-9-30(14-16-4-2-1-3-5-16)26(21(18)13-29-23)20-11-24-25(12-22(20)28)32-15-31-24/h1-7,10-12,26,29H,8-9,13-15H2
InChIKeyMZDLXBUEFBFAIS-UHFFFAOYSA-N
MW465.38 g/mol
LogP6.55
Rot. Bonds3

About 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine

3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine (PubChem CID 143312503) has the molecular formula C26H22Cl2N2O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine.

Molecular Properties

Compound Name3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine
PubChem CID143312503
Molecular FormulaC26H22Cl2N2O2
Molecular Weight465.38 g/mol
Exact Mass464.11
IUPAC Name3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine
SMILESClc1ccc2c(c1)C1=C(CN2)C(c2cc3c(cc2Cl)OCO3)N(Cc2ccccc2)CC1
InChIInChI=1S/C26H22Cl2N2O2/c27-17-6-7-23-19(10-17)18-8-9-30(14-16-4-2-1-3-5-16)26(21(18)13-29-23)20-11-24-25(12-22(20)28)32-15-31-24/h1-7,10-12,26,29H,8-9,13-15H2
InChIKeyMZDLXBUEFBFAIS-UHFFFAOYSA-N
XLogP6.55
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dibenzyl-2-(6-chloro-1,3-benzodioxol-5-yl)imidazolidine
CID 171985623
2-benzyl-9-chloro-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
CID 10543026
5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 53379408
1,5-dibenzyl-4-(4-chlorophenyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine
CID 11212113
(2S)-2-(6-chloro-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 31134558
5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 53379407
[(1R,3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine
CID 142775783
(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011817
1-benzyl-3-[(4-chlorophenyl)methyl]-2-phenylimidazolidine
CID 101217631
1-(aminomethyl)-2-benzyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 139617023
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408690

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine?
The IUPAC name of 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine (CID 143312503) is 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine.
What is the SMILES notation for 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine?
The canonical SMILES for 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine is Clc1ccc2c(c1)C1=C(CN2)C(c2cc3c(cc2Cl)OCO3)N(Cc2ccccc2)CC1.
What is the InChIKey of 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine?
The InChIKey is MZDLXBUEFBFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O2/c27-17-6-7-23-19(10-17)18-8-9-30(14-16-4-2-1-3-5-16)26(21(18)13-29-23)20-11-24-25(12-22(20)28)32-15-31-24/h1-7,10-12,26,29H,8-9,13-15H2.
What are the key properties of 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine?
3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine has a molecular weight of 465.38 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-chloro-4-(6-chloro-1,3-benzodioxol-5-yl)-2,4,5,6-tetrahydro-1H-benzo[c][2,7]naphthyridine is sourced from PubChem (CID 143312503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).