N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen

C25H31N5O2 — CID 159330036

IUPACN-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen
SMILESCN(CCC1CCCN1C)C(=O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.[H][H]
InChIInChI=1S/C25H29N5O2.H2/c1-28-13-5-8-19(28)11-14-29(2)25(32)18-7-3-6-17(16-18)23-27-21-10-4-9-20-22(21)30(23)15-12-26-24(20)31;/h3-4,6-7,9-10,16,19H,5,8,11-15H2,1-2H3,(H,26,31);1H
InChIKeyLEVZCIQOHMTXRR-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.25
Rot. Bonds5

About N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen

N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen (PubChem CID 159330036) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen.

Molecular Properties

Compound NameN-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen
PubChem CID159330036
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen
SMILESCN(CCC1CCCN1C)C(=O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.[H][H]
InChIInChI=1S/C25H29N5O2.H2/c1-28-13-5-8-19(28)11-14-29(2)25(32)18-7-3-6-17(16-18)23-27-21-10-4-9-20-22(21)30(23)15-12-26-24(20)31;/h3-4,6-7,9-10,16,19H,5,8,11-15H2,1-2H3,(H,26,31);1H
InChIKeyLEVZCIQOHMTXRR-UHFFFAOYSA-N
XLogP3.25
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen?
The IUPAC name of N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen (CID 159330036) is N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen.
What is the SMILES notation for N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen?
The canonical SMILES for N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen is CN(CCC1CCCN1C)C(=O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.[H][H].
What is the InChIKey of N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen?
The InChIKey is LEVZCIQOHMTXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.H2/c1-28-13-5-8-19(28)11-14-29(2)25(32)18-7-3-6-17(16-18)23-27-21-10-4-9-20-22(21)30(23)15-12-26-24(20)31;/h3-4,6-7,9-10,16,19H,5,8,11-15H2,1-2H3,(H,26,31);1H.
What are the key properties of N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen?
N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen has a molecular weight of 433.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;molecular hydrogen is sourced from PubChem (CID 159330036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).