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

C27H37N7O2 — CID 160589560

IUPAC1-[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
SMILESCCC(=O)N1CCc2c(N3CCOCC3)nn(C3=CC=CC4CN(c5cnn(C)c5)CCCC34)c2C1
InChIInChI=1S/C27H37N7O2/c1-3-26(35)33-11-9-23-25(19-33)34(29-27(23)31-12-14-36-15-13-31)24-8-4-6-20-17-32(10-5-7-22(20)24)21-16-28-30(2)18-21/h4,6,8,16,18,20,22H,3,5,7,9-15,17,19H2,1-2H3
InChIKeyNIDJPVWABFYSHT-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.69
Rot. Bonds4

About 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

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 (PubChem CID 160589560) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID160589560
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name1-[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
SMILESCCC(=O)N1CCc2c(N3CCOCC3)nn(C3=CC=CC4CN(c5cnn(C)c5)CCCC34)c2C1
InChIInChI=1S/C27H37N7O2/c1-3-26(35)33-11-9-23-25(19-33)34(29-27(23)31-12-14-36-15-13-31)24-8-4-6-20-17-32(10-5-7-22(20)24)21-16-28-30(2)18-21/h4,6,8,16,18,20,22H,3,5,7,9-15,17,19H2,1-2H3
InChIKeyNIDJPVWABFYSHT-UHFFFAOYSA-N
XLogP2.69
TPSA71.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-amino-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]ethanone
CID 162015227
2-amino-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120800769
(1-methylpyrazol-4-yl)-[3-(morpholin-4-ylsulfonylmethyl)piperidin-1-yl]methanone
CID 129009244
2-ethoxy-1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 56879436
(3S)-3-(ethoxymethyl)-N-[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-1-carboxamide
CID 96569286
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
(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-[(2R)-spiro[2.3]hexan-2-yl]methanone
CID 95562719
1-[(3R)-3-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097768
2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 56801201
(1S,6S)-N-[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 99775077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCc2c(N3CCOCC3)nn(C3=CC=CC4CN(c5cnn(C)c5)CCCC34)c2C1.
What is the InChIKey of 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?
The InChIKey is NIDJPVWABFYSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-3-26(35)33-11-9-23-25(19-33)34(29-27(23)31-12-14-36-15-13-31)24-8-4-6-20-17-32(10-5-7-22(20)24)21-16-28-30(2)18-21/h4,6,8,16,18,20,22H,3,5,7,9-15,17,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 491.64 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160589560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).