methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate

C24H19N7O3 — CID 168548990

IUPACmethyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate
SMILESCCn1c(=O)c(-n2nc3ccccc3n2)cc2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc21
InChIInChI=1S/C24H19N7O3/c1-3-29-19-11-16(30-13-15(12-25)21(26)22(30)24(33)34-2)9-8-14(19)10-20(23(29)32)31-27-17-6-4-5-7-18(17)28-31/h4-11,13H,3,26H2,1-2H3
InChIKeyIPSMJKCNVNXXQA-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168548990) has the molecular formula C24H19N7O3 and a molecular weight of 453.46 g/mol. Its IUPAC name is methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate
PubChem CID168548990
Molecular FormulaC24H19N7O3
Molecular Weight453.46 g/mol
Exact Mass453.15
IUPAC Namemethyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate
SMILESCCn1c(=O)c(-n2nc3ccccc3n2)cc2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc21
InChIInChI=1S/C24H19N7O3/c1-3-29-19-11-16(30-13-15(12-25)21(26)22(30)24(33)34-2)9-8-14(19)10-20(23(29)32)31-27-17-6-4-5-7-18(17)28-31/h4-11,13H,3,26H2,1-2H3
InChIKeyIPSMJKCNVNXXQA-UHFFFAOYSA-N
XLogP2.79
TPSA133.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate
CID 168547229
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate
CID 168549431
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate
CID 168547700
methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate
CID 168547980
methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546636
methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546892

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate (CID 168548990) is methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate is CCn1c(=O)c(-n2nc3ccccc3n2)cc2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc21.
What is the InChIKey of methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is IPSMJKCNVNXXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O3/c1-3-29-19-11-16(30-13-15(12-25)21(26)22(30)24(33)34-2)9-8-14(19)10-20(23(29)32)31-27-17-6-4-5-7-18(17)28-31/h4-11,13H,3,26H2,1-2H3.
What are the key properties of methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 453.46 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).