[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

C24H28N6O3 — CID 67526812

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 3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)N4CCCC(CO)C4)c3)cc2c2c1ncn2C
InChIInChI=1S/C24H28N6O3/c1-25-23-20-21(29(2)14-26-20)18-10-19(27-22(18)28-23)17-7-3-5-15(9-17)13-33-24(32)30-8-4-6-16(11-30)12-31/h3,5,7,9-10,14,16,31H,4,6,8,11-13H2,1-2H3,(H2,25,27,28)
InChIKeyKNPDQBKKXCPINC-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.50
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 3-(hydroxymethyl)piperidine-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 3-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 67526812) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 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 3-(hydroxymethyl)piperidine-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 3-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID67526812
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
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 3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCNc1nc2[nH]c(-c3cccc(COC(=O)N4CCCC(CO)C4)c3)cc2c2c1ncn2C
InChIInChI=1S/C24H28N6O3/c1-25-23-20-21(29(2)14-26-20)18-10-19(27-22(18)28-23)17-7-3-5-15(9-17)13-33-24(32)30-8-4-6-16(11-30)12-31/h3,5,7,9-10,14,16,31H,4,6,8,11-13H2,1-2H3,(H2,25,27,28)
InChIKeyKNPDQBKKXCPINC-UHFFFAOYSA-N
XLogP3.50
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
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 3-(hydroxymethyl)piperidine-1-carboxylate with MolForge

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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 3-(hydroxymethyl)piperidine-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 3-(hydroxymethyl)piperidine-1-carboxylate (CID 67526812) 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 3-(hydroxymethyl)piperidine-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 3-(hydroxymethyl)piperidine-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 3-(hydroxymethyl)piperidine-1-carboxylate is CNc1nc2[nH]c(-c3cccc(COC(=O)N4CCCC(CO)C4)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 3-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is KNPDQBKKXCPINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-25-23-20-21(29(2)14-26-20)18-10-19(27-22(18)28-23)17-7-3-5-15(9-17)13-33-24(32)30-8-4-6-16(11-30)12-31/h3,5,7,9-10,14,16,31H,4,6,8,11-13H2,1-2H3,(H2,25,27,28).
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 3-(hydroxymethyl)piperidine-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 3-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 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 3-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 67526812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).