1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine

C27H27N3O2 — CID 10273995

IUPAC1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine
SMILESCOc1cc(CNc2c3c(nc4ccccc24)N(Cc2ccccc2)CC3)cc(OC)c1
InChIInChI=1S/C27H27N3O2/c1-31-21-14-20(15-22(16-21)32-2)17-28-26-23-10-6-7-11-25(23)29-27-24(26)12-13-30(27)18-19-8-4-3-5-9-19/h3-11,14-16H,12-13,17-18H2,1-2H3,(H,28,29)
InChIKeyVQLZBEBAJKZXDK-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.43
Rot. Bonds7

About 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine

1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine (PubChem CID 10273995) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine
PubChem CID10273995
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine
SMILESCOc1cc(CNc2c3c(nc4ccccc24)N(Cc2ccccc2)CC3)cc(OC)c1
InChIInChI=1S/C27H27N3O2/c1-31-21-14-20(15-22(16-21)32-2)17-28-26-23-10-6-7-11-25(23)29-27-24(26)12-13-30(27)18-19-8-4-3-5-9-19/h3-11,14-16H,12-13,17-18H2,1-2H3,(H,28,29)
InChIKeyVQLZBEBAJKZXDK-UHFFFAOYSA-N
XLogP5.43
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine?
The IUPAC name of 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine (CID 10273995) is 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine.
What is the SMILES notation for 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine?
The canonical SMILES for 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine is COc1cc(CNc2c3c(nc4ccccc24)N(Cc2ccccc2)CC3)cc(OC)c1.
What is the InChIKey of 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine?
The InChIKey is VQLZBEBAJKZXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-31-21-14-20(15-22(16-21)32-2)17-28-26-23-10-6-7-11-25(23)29-27-24(26)12-13-30(27)18-19-8-4-3-5-9-19/h3-11,14-16H,12-13,17-18H2,1-2H3,(H,28,29).
What are the key properties of 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine?
1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine has a molecular weight of 425.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine is sourced from PubChem (CID 10273995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).