14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C24H31N6O+ — CID 2427354

IUPAC14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1nc2c(c(=O)n1CC[NH+]1CCCCC1)c1nc3ccccc3nc1n2CC(C)C
InChIInChI=1S/C24H30N6O/c1-16(2)15-30-22-20(21-23(30)27-19-10-6-5-9-18(19)26-21)24(31)29(17(3)25-22)14-13-28-11-7-4-8-12-28/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3/p+1
InChIKeyJEWVNBQDZFHHNC-UHFFFAOYSA-O
MW419.55 g/mol
LogP2.33
Rot. Bonds5

About 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 2427354) has the molecular formula C24H31N6O+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID2427354
Molecular FormulaC24H31N6O+
Molecular Weight419.55 g/mol
Exact Mass419.26
IUPAC Name14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1nc2c(c(=O)n1CC[NH+]1CCCCC1)c1nc3ccccc3nc1n2CC(C)C
InChIInChI=1S/C24H30N6O/c1-16(2)15-30-22-20(21-23(30)27-19-10-6-5-9-18(19)26-21)24(31)29(17(3)25-22)14-13-28-11-7-4-8-12-28/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3/p+1
InChIKeyJEWVNBQDZFHHNC-UHFFFAOYSA-O
XLogP2.33
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 2427354) is 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is Cc1nc2c(c(=O)n1CC[NH+]1CCCCC1)c1nc3ccccc3nc1n2CC(C)C.
What is the InChIKey of 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is JEWVNBQDZFHHNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N6O/c1-16(2)15-30-22-20(21-23(30)27-19-10-6-5-9-18(19)26-21)24(31)29(17(3)25-22)14-13-28-11-7-4-8-12-28/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3/p+1.
What are the key properties of 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 419.55 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-17-(2-methylpropyl)-13-(2-piperidin-1-ium-1-ylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 2427354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).