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

C26H32N4O2 — CID 53304020

IUPAC2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOC1CN(c2cc3c(cn2)C(=O)N(Cc2ccc4c(c2)CCN(C2CCC2)CC4)C3)C1
InChIInChI=1S/C26H32N4O2/c1-32-23-16-29(17-23)25-12-21-15-30(26(31)24(21)13-27-25)14-18-5-6-19-7-9-28(22-3-2-4-22)10-8-20(19)11-18/h5-6,11-13,22-23H,2-4,7-10,14-17H2,1H3
InChIKeyACXQPDHUQBWLLO-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.03
Rot. Bonds5

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

2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 53304020) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-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-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID53304020
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOC1CN(c2cc3c(cn2)C(=O)N(Cc2ccc4c(c2)CCN(C2CCC2)CC4)C3)C1
InChIInChI=1S/C26H32N4O2/c1-32-23-16-29(17-23)25-12-21-15-30(26(31)24(21)13-27-25)14-18-5-6-19-7-9-28(22-3-2-4-22)10-8-20(19)11-18/h5-6,11-13,22-23H,2-4,7-10,14-17H2,1H3
InChIKeyACXQPDHUQBWLLO-UHFFFAOYSA-N
XLogP3.03
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 53304118
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide
CID 53304164
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
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide
CID 53302552
1-[5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-pyridinyl]pyrrolidin-2-one
CID 11509068
2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanamine
CID 58277841
2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium
CID 90946663
1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol
CID 58277876
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 11538325
7-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine
CID 58277899
2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-morpholin-4-ylethanone
CID 58277805
7-(5-bromopyrimidin-2-yl)oxy-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine
CID 68507873

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-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-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 53304020) is 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-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-(3-methoxyazetidin-1-yl)-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-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is COC1CN(c2cc3c(cn2)C(=O)N(Cc2ccc4c(c2)CCN(C2CCC2)CC4)C3)C1.
What is the InChIKey of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is ACXQPDHUQBWLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-32-23-16-29(17-23)25-12-21-15-30(26(31)24(21)13-27-25)14-18-5-6-19-7-9-28(22-3-2-4-22)10-8-20(19)11-18/h5-6,11-13,22-23H,2-4,7-10,14-17H2,1H3.
What are the key properties of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 432.57 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53304020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).