1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one

C29H37N5O2 — CID 162022538

IUPAC1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(c(-c3cccc4c3CCCN(c3cnn(C)c3)C4)cn2C2CCOCC2)C1
InChIInChI=1S/C29H37N5O2/c1-3-29(35)33-13-9-28-27(19-33)26(20-34(28)22-10-14-36-15-11-22)25-7-4-6-21-17-32(12-5-8-24(21)25)23-16-30-31(2)18-23/h4,6-7,16,18,20,22H,3,5,8-15,17,19H2,1-2H3
InChIKeyUOSJRAWVIJUDOP-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.49
Rot. Bonds4

About 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one

1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 162022538) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID162022538
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(c(-c3cccc4c3CCCN(c3cnn(C)c3)C4)cn2C2CCOCC2)C1
InChIInChI=1S/C29H37N5O2/c1-3-29(35)33-13-9-28-27(19-33)26(20-34(28)22-10-14-36-15-11-22)25-7-4-6-21-17-32(12-5-8-24(21)25)23-16-30-31(2)18-23/h4,6-7,16,18,20,22H,3,5,8-15,17,19H2,1-2H3
InChIKeyUOSJRAWVIJUDOP-UHFFFAOYSA-N
XLogP4.49
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 158510140
3-[2-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 175169539
1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 121373104
1-[1-[2-(1-methylpyrazol-4-yl)-1,3,4,5,5a,9a-hexahydro-2-benzazepin-6-yl]-3-morpholin-4-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]propan-1-one
CID 160589560
3-[7-ethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121372833
ethane;1-[3-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176986022
1-[3-[5-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373297
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one;3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 158439193
[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone
CID 136584830
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone
CID 114523259
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136556446

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one (CID 162022538) is 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one is CCC(=O)N1CCc2c(c(-c3cccc4c3CCCN(c3cnn(C)c3)C4)cn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is UOSJRAWVIJUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-3-29(35)33-13-9-28-27(19-33)26(20-34(28)22-10-14-36-15-11-22)25-7-4-6-21-17-32(12-5-8-24(21)25)23-16-30-31(2)18-23/h4,6-7,16,18,20,22H,3,5,8-15,17,19H2,1-2H3.
What are the key properties of 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 487.65 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-6-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 162022538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).