[7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

C29H35N5O — CID 91800771

IUPAC[7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESCn1cc(CN2CCN(c3ccc4c(c3)CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC4)CC2)cn1
InChIInChI=1S/C29H35N5O/c1-31-20-22(19-30-31)21-32-13-15-33(16-14-32)26-8-7-23-9-11-34(12-10-25(23)17-26)29(35)28-18-27(28)24-5-3-2-4-6-24/h2-8,17,19-20,27-28H,9-16,18,21H2,1H3/t27-,28+/m1/s1
InChIKeyWLOFCJHITLRHMU-IZLXSDGUSA-N
MW469.63 g/mol
LogP3.47
Rot. Bonds5

About [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

[7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (PubChem CID 91800771) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
PubChem CID91800771
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name[7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESCn1cc(CN2CCN(c3ccc4c(c3)CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC4)CC2)cn1
InChIInChI=1S/C29H35N5O/c1-31-20-22(19-30-31)21-32-13-15-33(16-14-32)26-8-7-23-9-11-34(12-10-25(23)17-26)29(35)28-18-27(28)24-5-3-2-4-6-24/h2-8,17,19-20,27-28H,9-16,18,21H2,1H3/t27-,28+/m1/s1
InChIKeyWLOFCJHITLRHMU-IZLXSDGUSA-N
XLogP3.47
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone with MolForge

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Related Compounds

[2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 56820079
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95590694
[(2R)-4-benzyl-2-methylpiperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124840211
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95585732
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 95140275
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 35280818
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 110281141
1-[3-(2-naphthalen-2-ylcyclopropanecarbonyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanone
CID 154834111
[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 129422473
[2-(3-chlorophenyl)cyclopropyl]-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 71866034
[(1S,2S)-2-phenylcyclopropyl]-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 95582058
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 95590699

Frequently Asked Questions

What is the IUPAC name of [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The IUPAC name of [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (CID 91800771) is [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is Cn1cc(CN2CCN(c3ccc4c(c3)CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC4)CC2)cn1.
What is the InChIKey of [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The InChIKey is WLOFCJHITLRHMU-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H35N5O/c1-31-20-22(19-30-31)21-32-13-15-33(16-14-32)26-8-7-23-9-11-34(12-10-25(23)17-26)29(35)28-18-27(28)24-5-3-2-4-6-24/h2-8,17,19-20,27-28H,9-16,18,21H2,1H3/t27-,28+/m1/s1.
What are the key properties of [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
[7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone has a molecular weight of 469.63 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 91800771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).