(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C27H29N3O — CID 59903373

IUPAC(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2CN1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N3O/c31-27(25-19-23-13-7-8-14-24(23)20-28-25)30-17-15-29(16-18-30)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25-26,28H,15-20H2/t25-/m0/s1
InChIKeyUIDSMWRIGJLFEI-VWLOTQADSA-N
MW411.55 g/mol
LogP3.63
Rot. Bonds4

About (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 59903373) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID59903373
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2CN1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N3O/c31-27(25-19-23-13-7-8-14-24(23)20-28-25)30-17-15-29(16-18-30)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25-26,28H,15-20H2/t25-/m0/s1
InChIKeyUIDSMWRIGJLFEI-VWLOTQADSA-N
XLogP3.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone with MolForge

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Related Compounds

azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
CID 58622394
(4-methoxypiperidin-1-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 61156076
1,2,3,4-tetrahydroisoquinolin-3-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 119280550
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104937385
N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 119275567
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720034
N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 119275566

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 59903373) is (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is O=C([C@@H]1Cc2ccccc2CN1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is UIDSMWRIGJLFEI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O/c31-27(25-19-23-13-7-8-14-24(23)20-28-25)30-17-15-29(16-18-30)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,25-26,28H,15-20H2/t25-/m0/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 411.55 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 59903373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).