[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate

C28H29N7O2 — CID 67526785

IUPAC[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)N4CCN(c5ccccc5)CC4)c3)cc2c2c1ncn2C
InChIInChI=1S/C28H29N7O2/c1-29-27-24-25(33(2)18-30-24)22-16-23(31-26(22)32-27)20-8-6-7-19(15-20)17-37-28(36)35-13-11-34(12-14-35)21-9-4-3-5-10-21/h3-10,15-16,18H,11-14,17H2,1-2H3,(H2,29,31,32)
InChIKeyKDZOGDDDCAELTI-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.62
Rot. Bonds5

About [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate

[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate (PubChem CID 67526785) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate
PubChem CID67526785
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)N4CCN(c5ccccc5)CC4)c3)cc2c2c1ncn2C
InChIInChI=1S/C28H29N7O2/c1-29-27-24-25(33(2)18-30-24)22-16-23(31-26(22)32-27)20-8-6-7-19(15-20)17-37-28(36)35-13-11-34(12-14-35)21-9-4-3-5-10-21/h3-10,15-16,18H,11-14,17H2,1-2H3,(H2,29,31,32)
InChIKeyKDZOGDDDCAELTI-UHFFFAOYSA-N
XLogP4.62
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 67526812
[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-methoxyethyl)carbamate
CID 67525812
[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 68687718
N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]cyclopropanecarboxamide
CID 67527040
N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]thiadiazole-4-carboxamide
CID 45268050
(2,5-dioxocyclopentyl) [3-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl carbonate
CID 58758597
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
CID 89063311
CID 89063311
(2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide
CID 67527117
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate?
The IUPAC name of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate (CID 67526785) is [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate.
What is the SMILES notation for [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate?
The canonical SMILES for [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate is CNc1nc2[nH]c(-c3cccc(COC(=O)N4CCN(c5ccccc5)CC4)c3)cc2c2c1ncn2C.
What is the InChIKey of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate?
The InChIKey is KDZOGDDDCAELTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-29-27-24-25(33(2)18-30-24)22-16-23(31-26(22)32-27)20-8-6-7-19(15-20)17-37-28(36)35-13-11-34(12-14-35)21-9-4-3-5-10-21/h3-10,15-16,18H,11-14,17H2,1-2H3,(H2,29,31,32).
What are the key properties of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate?
[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate has a molecular weight of 495.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl 4-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 67526785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).