2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one

C24H29N3O2 — CID 53304021

IUPAC2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1cc2c(cn1)C(=O)N(Cc1ccc3c(c1)CCN(C1CCC1)CC3)C2C
InChIInChI=1S/C24H29N3O2/c1-16-21-13-23(29-2)25-14-22(21)24(28)27(16)15-17-6-7-18-8-10-26(20-4-3-5-20)11-9-19(18)12-17/h6-7,12-14,16,20H,3-5,8-11,15H2,1-2H3
InChIKeyPAAOIBAPIJCONG-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.76
Rot. Bonds4

About 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 53304021) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID53304021
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1cc2c(cn1)C(=O)N(Cc1ccc3c(c1)CCN(C1CCC1)CC3)C2C
InChIInChI=1S/C24H29N3O2/c1-16-21-13-23(29-2)25-14-22(21)24(28)27(16)15-17-6-7-18-8-10-26(20-4-3-5-20)11-9-19(18)12-17/h6-7,12-14,16,20H,3-5,8-11,15H2,1-2H3
InChIKeyPAAOIBAPIJCONG-UHFFFAOYSA-N
XLogP3.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one (CID 53304021) is 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one is COc1cc2c(cn1)C(=O)N(Cc1ccc3c(c1)CCN(C1CCC1)CC3)C2C.
What is the InChIKey of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is PAAOIBAPIJCONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16-21-13-23(29-2)25-14-22(21)24(28)27(16)15-17-6-7-18-8-10-26(20-4-3-5-20)11-9-19(18)12-17/h6-7,12-14,16,20H,3-5,8-11,15H2,1-2H3.
What are the key properties of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 391.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-methoxy-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53304021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).