3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid

C24H28N6O3 — CID 68688232

IUPAC3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid
SMILESCNc1nc2[nH]c(-c3ccccc3CC3(CO)CCCN(C(=O)O)C3)cc2c2c1ncn2C
InChIInChI=1S/C24H28N6O3/c1-25-22-19-20(29(2)14-26-19)17-10-18(27-21(17)28-22)16-7-4-3-6-15(16)11-24(13-31)8-5-9-30(12-24)23(32)33/h3-4,6-7,10,14,31H,5,8-9,11-13H2,1-2H3,(H,32,33)(H2,25,27,28)
InChIKeyBGJQKVDYKCNMKT-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.45
Rot. Bonds5

About 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid

3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid (PubChem CID 68688232) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid
PubChem CID68688232
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid
SMILESCNc1nc2[nH]c(-c3ccccc3CC3(CO)CCCN(C(=O)O)C3)cc2c2c1ncn2C
InChIInChI=1S/C24H28N6O3/c1-25-22-19-20(29(2)14-26-19)17-10-18(27-21(17)28-22)16-7-4-3-6-15(16)11-24(13-31)8-5-9-30(12-24)23(32)33/h3-4,6-7,10,14,31H,5,8-9,11-13H2,1-2H3,(H,32,33)(H2,25,27,28)
InChIKeyBGJQKVDYKCNMKT-UHFFFAOYSA-N
XLogP3.45
TPSA119.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid (CID 68688232) is 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid is CNc1nc2[nH]c(-c3ccccc3CC3(CO)CCCN(C(=O)O)C3)cc2c2c1ncn2C.
What is the InChIKey of 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid?
The InChIKey is BGJQKVDYKCNMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-25-22-19-20(29(2)14-26-19)17-10-18(27-21(17)28-22)16-7-4-3-6-15(16)11-24(13-31)8-5-9-30(12-24)23(32)33/h3-4,6-7,10,14,31H,5,8-9,11-13H2,1-2H3,(H,32,33)(H2,25,27,28).
What are the key properties of 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid?
3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid has a molecular weight of 448.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3-[[2-[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]piperidine-1-carboxylic acid is sourced from PubChem (CID 68688232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).