1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one

C25H28N6O — CID 67344868

IUPAC1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N6O/c32-21-7-4-12-31(21)23(18-9-13-30(14-10-18)16-17-5-2-1-3-6-17)25-28-20-15-27-24-19(8-11-26-24)22(20)29-25/h1-3,5-6,8,11,15,18,23H,4,7,9-10,12-14,16H2,(H,26,27)(H,28,29)
InChIKeyVVBFCKQCNHEYSM-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.01
Rot. Bonds5

About 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one

1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one (PubChem CID 67344868) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one
PubChem CID67344868
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N6O/c32-21-7-4-12-31(21)23(18-9-13-30(14-10-18)16-17-5-2-1-3-6-17)25-28-20-15-27-24-19(8-11-26-24)22(20)29-25/h1-3,5-6,8,11,15,18,23H,4,7,9-10,12-14,16H2,(H,26,27)(H,28,29)
InChIKeyVVBFCKQCNHEYSM-UHFFFAOYSA-N
XLogP4.01
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 67344920
[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate
CID 87364630
3-(1-benzylpiperidin-4-yl)-4-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395153
4-[(1-benzylpiperidin-4-yl)amino]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753452
1-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58395266
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
7-(1-benzylpiperidin-4-yl)-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine
CID 54418391
3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 66726458
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158999305
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)cyclopropanesulfonamide
CID 123233529
2-(1H-benzimidazol-2-yl)-2-(1-benzylpiperidin-4-yl)ethanamine
CID 83975997
6-[(1-benzylpiperidin-4-yl)amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137271991

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one (CID 67344868) is 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one is O=C1CCCN1C(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one?
The InChIKey is VVBFCKQCNHEYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c32-21-7-4-12-31(21)23(18-9-13-30(14-10-18)16-17-5-2-1-3-6-17)25-28-20-15-27-24-19(8-11-26-24)22(20)29-25/h1-3,5-6,8,11,15,18,23H,4,7,9-10,12-14,16H2,(H,26,27)(H,28,29).
What are the key properties of 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one?
1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one has a molecular weight of 428.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 67344868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).