2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide

C24H29ClN8O — CID 155792056

IUPAC2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc4c(c3)CCCN4CC(=O)NC(C)C)nn2C)c1Cl
InChIInChI=1S/C24H29ClN8O/c1-14(2)28-21(34)13-33-10-4-5-15-11-16(6-9-20(15)33)23-30-24(32(3)31-23)29-19-8-7-18(27)17(12-26)22(19)25/h6-9,11-12,14,26H,4-5,10,13,27H2,1-3H3,(H,28,34)(H,29,30,31)/b26-12+
InChIKeyVRDYOMVUSAMZOW-RPPGKUMJSA-N
MW481.00 g/mol
LogP3.74
Rot. Bonds7

About 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide

2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide (PubChem CID 155792056) has the molecular formula C24H29ClN8O and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide
PubChem CID155792056
Molecular FormulaC24H29ClN8O
Molecular Weight481.00 g/mol
Exact Mass480.22
IUPAC Name2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc4c(c3)CCCN4CC(=O)NC(C)C)nn2C)c1Cl
InChIInChI=1S/C24H29ClN8O/c1-14(2)28-21(34)13-33-10-4-5-15-11-16(6-9-20(15)33)23-30-24(32(3)31-23)29-19-8-7-18(27)17(12-26)22(19)25/h6-9,11-12,14,26H,4-5,10,13,27H2,1-3H3,(H,28,34)(H,29,30,31)/b26-12+
InChIKeyVRDYOMVUSAMZOW-RPPGKUMJSA-N
XLogP3.74
TPSA124.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide (CID 155792056) is 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide is [H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc4c(c3)CCCN4CC(=O)NC(C)C)nn2C)c1Cl.
What is the InChIKey of 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is VRDYOMVUSAMZOW-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H29ClN8O/c1-14(2)28-21(34)13-33-10-4-5-15-11-16(6-9-20(15)33)23-30-24(32(3)31-23)29-19-8-7-18(27)17(12-26)22(19)25/h6-9,11-12,14,26H,4-5,10,13,27H2,1-3H3,(H,28,34)(H,29,30,31)/b26-12+.
What are the key properties of 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide?
2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 481.00 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 155792056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).