N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide

C25H29N7O — CID 42864970

IUPACN-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide
SMILESCC(C)c1nnc2c3ccccc3nc(N3CCN(C(=O)NCc4ccccc4)C(C)C3)n12
InChIInChI=1S/C25H29N7O/c1-17(2)22-28-29-23-20-11-7-8-12-21(20)27-24(32(22)23)30-13-14-31(18(3)16-30)25(33)26-15-19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3,(H,26,33)
InChIKeyNNKUWUOGMABYDB-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.82
Rot. Bonds4

About N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide

N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide (PubChem CID 42864970) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide
PubChem CID42864970
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC NameN-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide
SMILESCC(C)c1nnc2c3ccccc3nc(N3CCN(C(=O)NCc4ccccc4)C(C)C3)n12
InChIInChI=1S/C25H29N7O/c1-17(2)22-28-29-23-20-11-7-8-12-21(20)27-24(32(22)23)30-13-14-31(18(3)16-30)25(33)26-15-19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3,(H,26,33)
InChIKeyNNKUWUOGMABYDB-UHFFFAOYSA-N
XLogP3.82
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide?
The IUPAC name of N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide (CID 42864970) is N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide is CC(C)c1nnc2c3ccccc3nc(N3CCN(C(=O)NCc4ccccc4)C(C)C3)n12.
What is the InChIKey of N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide?
The InChIKey is NNKUWUOGMABYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-17(2)22-28-29-23-20-11-7-8-12-21(20)27-24(32(22)23)30-13-14-31(18(3)16-30)25(33)26-15-19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3,(H,26,33).
What are the key properties of N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide?
N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide has a molecular weight of 443.56 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42864970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).