4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one

C43H38N14O2 — CID 147249305

IUPAC4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one
SMILESCC(c1nc2c([nH]1)c(N)nc1cc(-n3ccc(-c4cccc(C5CC(=O)N(Cc6nc7c([nH]6)c(N)nc6cc(-n8cccn8)ccc67)C5)c4)n3)ccc12)N1CCCC1=O
InChIInChI=1S/C43H38N14O2/c1-23(55-14-3-7-35(55)58)43-51-38-30-11-9-28(20-33(30)48-42(45)40(38)52-43)57-16-12-31(53-57)25-6-2-5-24(17-25)26-18-36(59)54(21-26)22-34-49-37-29-10-8-27(56-15-4-13-46-56)19-32(29)47-41(44)39(37)50-34/h2,4-6,8-13,15-17,19-20,23,26H,3,7,14,18,21-22H2,1H3,(H2,44,47)(H2,45,48)(H,49,50)(H,51,52)
InChIKeyCMIZRIHEZIDQQR-UHFFFAOYSA-N
MW782.87 g/mol
LogP5.94
Rot. Bonds8

About 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one

4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one (PubChem CID 147249305) has the molecular formula C43H38N14O2 and a molecular weight of 782.87 g/mol. Its IUPAC name is 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one
PubChem CID147249305
Molecular FormulaC43H38N14O2
Molecular Weight782.87 g/mol
Exact Mass782.33
IUPAC Name4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one
SMILESCC(c1nc2c([nH]1)c(N)nc1cc(-n3ccc(-c4cccc(C5CC(=O)N(Cc6nc7c([nH]6)c(N)nc6cc(-n8cccn8)ccc67)C5)c4)n3)ccc12)N1CCCC1=O
InChIInChI=1S/C43H38N14O2/c1-23(55-14-3-7-35(55)58)43-51-38-30-11-9-28(20-33(30)48-42(45)40(38)52-43)57-16-12-31(53-57)25-6-2-5-24(17-25)26-18-36(59)54(21-26)22-34-49-37-29-10-8-27(56-15-4-13-46-56)19-32(29)47-41(44)39(37)50-34/h2,4-6,8-13,15-17,19-20,23,26H,3,7,14,18,21-22H2,1H3,(H2,44,47)(H2,45,48)(H,49,50)(H,51,52)
InChIKeyCMIZRIHEZIDQQR-UHFFFAOYSA-N
XLogP5.94
TPSA211.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(2-phenylethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456201
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962
(S)-1-(7-aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethylphenyl)-3-[1-methyl-2-(3-pyrido[2,3-b]pyrazin-7-yl-propylamino)-ethyl]-1H-indol-5-yl}-2-methylpropan-1-one
CID 44380222
N-[1-(1-benzylimidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 57794685
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(2-pyrazol-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 168298984
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-pyrido[2,3-b]pyrazin-7-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 9809394
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-2-[2-(3H-imidazo[4,5-b]pyridin-6-yl)-ethylamino]-1-methyl-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 9873212
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-2-[4-(3H-imidazo[4,5-b]pyridin-6-yl)-butylamino]-1-methyl-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 9938925
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[4-(7-methyl-[1,8]naphthyridin-4-yl)-butylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380236
N-[1-(5-methyl-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11375696

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one (CID 147249305) is 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one is CC(c1nc2c([nH]1)c(N)nc1cc(-n3ccc(-c4cccc(C5CC(=O)N(Cc6nc7c([nH]6)c(N)nc6cc(-n8cccn8)ccc67)C5)c4)n3)ccc12)N1CCCC1=O.
What is the InChIKey of 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is CMIZRIHEZIDQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N14O2/c1-23(55-14-3-7-35(55)58)43-51-38-30-11-9-28(20-33(30)48-42(45)40(38)52-43)57-16-12-31(53-57)25-6-2-5-24(17-25)26-18-36(59)54(21-26)22-34-49-37-29-10-8-27(56-15-4-13-46-56)19-32(29)47-41(44)39(37)50-34/h2,4-6,8-13,15-17,19-20,23,26H,3,7,14,18,21-22H2,1H3,(H2,44,47)(H2,45,48)(H,49,50)(H,51,52).
What are the key properties of 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one?
4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 782.87 g/mol, XLogP of 5.94, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 147249305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).