3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione

C29H28N4O3 — CID 167008549

IUPAC3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione
SMILESC=CC1(c2ccc3c4c(ccnc24)N(C2CCC(=O)NC2=O)C3=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H28N4O3/c1-2-29(13-16-32(17-14-29)18-19-6-4-3-5-7-19)21-9-8-20-25-22(12-15-30-26(21)25)33(28(20)36)23-10-11-24(34)31-27(23)35/h2-9,12,15,23H,1,10-11,13-14,16-18H2,(H,31,34,35)
InChIKeyNDUVNNAPFBCSLO-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.72
Rot. Bonds5

About 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione

3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione (PubChem CID 167008549) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione
PubChem CID167008549
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione
SMILESC=CC1(c2ccc3c4c(ccnc24)N(C2CCC(=O)NC2=O)C3=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H28N4O3/c1-2-29(13-16-32(17-14-29)18-19-6-4-3-5-7-19)21-9-8-20-25-22(12-15-30-26(21)25)33(28(20)36)23-10-11-24(34)31-27(23)35/h2-9,12,15,23H,1,10-11,13-14,16-18H2,(H,31,34,35)
InChIKeyNDUVNNAPFBCSLO-UHFFFAOYSA-N
XLogP3.72
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-(1-benzylpyrrolidin-3-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione
CID 163258242
3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258328
3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 177017730
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
3-[9-[[4-[(2,2-dihydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710405
3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione
CID 170340448
(3S)-3-[6-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207648
3-(6-bromo-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl)piperidine-2,6-dione
CID 163259141
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293497
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]piperidine-2,6-dione
CID 177175127
CID 155710258
CID 155710258
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione (CID 167008549) is 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione is C=CC1(c2ccc3c4c(ccnc24)N(C2CCC(=O)NC2=O)C3=O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione?
The InChIKey is NDUVNNAPFBCSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-2-29(13-16-32(17-14-29)18-19-6-4-3-5-7-19)21-9-8-20-25-22(12-15-30-26(21)25)33(28(20)36)23-10-11-24(34)31-27(23)35/h2-9,12,15,23H,1,10-11,13-14,16-18H2,(H,31,34,35).
What are the key properties of 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione?
3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione has a molecular weight of 480.57 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167008549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).