4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one

C28H34N4O — CID 91601260

IUPAC4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCN(Cc2nccc3ccccc23)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C28H34N4O/c33-28(25-8-7-22-9-12-29-13-10-24(22)20-25)6-3-15-31-16-18-32(19-17-31)21-27-26-5-2-1-4-23(26)11-14-30-27/h1-2,4-5,7-8,11,14,20,29H,3,6,9-10,12-13,15-19,21H2
InChIKeySMBSQRCPHRPEIA-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.70
Rot. Bonds7

About 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one

4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (PubChem CID 91601260) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
PubChem CID91601260
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCN(Cc2nccc3ccccc23)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C28H34N4O/c33-28(25-8-7-22-9-12-29-13-10-24(22)20-25)6-3-15-31-16-18-32(19-17-31)21-27-26-5-2-1-4-23(26)11-14-30-27/h1-2,4-5,7-8,11,14,20,29H,3,6,9-10,12-13,15-19,21H2
InChIKeySMBSQRCPHRPEIA-UHFFFAOYSA-N
XLogP3.70
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 91080921
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one;tris(2,2,2-trifluoroacetic acid)
CID 157288671
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 69494973
1-naphthalen-2-yl-5-piperazin-1-ylpentan-1-one
CID 59200501
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one
CID 57403265
4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 18620784
1-(9H-fluoren-2-yl)-2-isoquinolin-1-ylethanone
CID 53443148
4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108350
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
CID 19375517
1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one
CID 22980118
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108435

Frequently Asked Questions

What is the IUPAC name of 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The IUPAC name of 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (CID 91601260) is 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.
What is the SMILES notation for 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The canonical SMILES for 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is O=C(CCCN1CCN(Cc2nccc3ccccc23)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The InChIKey is SMBSQRCPHRPEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c33-28(25-8-7-22-9-12-29-13-10-24(22)20-25)6-3-15-31-16-18-32(19-17-31)21-27-26-5-2-1-4-23(26)11-14-30-27/h1-2,4-5,7-8,11,14,20,29H,3,6,9-10,12-13,15-19,21H2.
What are the key properties of 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one has a molecular weight of 442.61 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(isoquinolin-1-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is sourced from PubChem (CID 91601260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).