2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

C30H40N2O — CID 24776404

IUPAC2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1
InChIInChI=1S/C30H40N2O/c1-29(2,3)25-13-15-26(16-14-25)31-19-17-30(18-20-31)27-12-8-7-11-24(27)22-32(28(30)33)21-23-9-5-4-6-10-23/h4-12,25-26H,13-22H2,1-3H3
InChIKeyVNICAVLHEOTYOU-UHFFFAOYSA-N
MW444.66 g/mol
LogP6.17
Rot. Bonds3

About 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (PubChem CID 24776404) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
PubChem CID24776404
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1
InChIInChI=1S/C30H40N2O/c1-29(2,3)25-13-15-26(16-14-25)31-19-17-30(18-20-31)27-12-8-7-11-24(27)22-32(28(30)33)21-23-9-5-4-6-10-23/h4-12,25-26H,13-22H2,1-3H3
InChIKeyVNICAVLHEOTYOU-UHFFFAOYSA-N
XLogP6.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
1'-(cis-4-Isopropylcyclohexyl)-1,2-dihydro-3H-spiro[isoquinoline-4,4'-piperidin]-3-one
CID 24776407
10-Methyl-1,4-dihydro-1,4-(epiminomethano)naphthalen-9-one
CID 429398
Praziquantel, (S)-
CID 1917817
Piperidine Derivative, 5j
CID 24776395
Piperidine Derivative, 5k
CID 24776396
Piperidine Derivative, 5l
CID 24776397
Piperidine Derivative, 5m
CID 24776398
Piperidine Derivative, 5n
CID 24776399
Piperidine Derivative, 5o
CID 24776400
Piperidine Derivative, 5p
CID 24776401

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (CID 24776404) is 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1.
What is the InChIKey of 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The InChIKey is VNICAVLHEOTYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O/c1-29(2,3)25-13-15-26(16-14-25)31-19-17-30(18-20-31)27-12-8-7-11-24(27)22-32(28(30)33)21-23-9-5-4-6-10-23/h4-12,25-26H,13-22H2,1-3H3.
What are the key properties of 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one has a molecular weight of 444.66 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1'-(4-tert-butylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 24776404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).