N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide

C22H22Cl2N4O2 — CID 143019880

IUPACN-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide
SMILESCc1[nH]nc2c1c(=O)n(CCC(=O)NCC1=CC=C(Cl)C(C)C1)c1ccc(Cl)cc21
InChIInChI=1S/C22H22Cl2N4O2/c1-12-9-14(3-5-17(12)24)11-25-19(29)7-8-28-18-6-4-15(23)10-16(18)21-20(22(28)30)13(2)26-27-21/h3-6,10,12H,7-9,11H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyUKHDDANHSDQINZ-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.43
Rot. Bonds5

About N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide

N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide (PubChem CID 143019880) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide
PubChem CID143019880
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC NameN-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide
SMILESCc1[nH]nc2c1c(=O)n(CCC(=O)NCC1=CC=C(Cl)C(C)C1)c1ccc(Cl)cc21
InChIInChI=1S/C22H22Cl2N4O2/c1-12-9-14(3-5-17(12)24)11-25-19(29)7-8-28-18-6-4-15(23)10-16(18)21-20(22(28)30)13(2)26-27-21/h3-6,10,12H,7-9,11H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyUKHDDANHSDQINZ-UHFFFAOYSA-N
XLogP4.43
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(14-methyl-16-oxo-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-17-yl)propyl]acetamide
CID 11602782
8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one
CID 11666515
[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium
CID 8948610
5-(3-aminopropyl)-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;tert-butyl N-[2-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)ethyl]carbamate;1-[2-(7-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)ethyl]-3-cyclohexylurea;3,4-dimethoxy-N-[3-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propyl]benzamide;N-[3-(3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propyl]benzamide
CID 160674076
5-[(2R)-3-amino-2-methylpropyl]-8-chloro-3-(2-methoxyethyl)-2H-pyrazolo[4,3-c]quinolin-4-one;5-[(2S)-3-amino-2-methylpropyl]-8-chloro-3-(2-methoxyethyl)-2H-pyrazolo[4,3-c]quinolin-4-one;5-[(2R)-3-amino-2-methylpropyl]-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-3-methyl-5-(piperidin-3-ylmethyl)-2H-pyrazolo[4,3-c]quinolin-4-one;8-chloro-3-methyl-5-[[(3S)-piperidin-3-yl]methyl]-2H-pyrazolo[4,3-c]quinolin-4-one
CID 158380170
N-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]propanamide
CID 166226192
N-(2-aminoethyl)-2-(9-chloro-2,3-dimethylindolo[3,2-b]quinoxalin-6-yl)acetamide
CID 67094996
2-(9-chloro-2,3-dimethylindolo[3,2-b]quinoxalin-6-yl)acetamide
CID 44609048
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 9143727
N-[(2-chlorophenyl)methyl]-3-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324487
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324439
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
CID 39969239

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide?
The IUPAC name of N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide (CID 143019880) is N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide.
What is the SMILES notation for N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide?
The canonical SMILES for N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide is Cc1[nH]nc2c1c(=O)n(CCC(=O)NCC1=CC=C(Cl)C(C)C1)c1ccc(Cl)cc21.
What is the InChIKey of N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide?
The InChIKey is UKHDDANHSDQINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-12-9-14(3-5-17(12)24)11-25-19(29)7-8-28-18-6-4-15(23)10-16(18)21-20(22(28)30)13(2)26-27-21/h3-6,10,12H,7-9,11H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide?
N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide has a molecular weight of 445.35 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-3-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)propanamide is sourced from PubChem (CID 143019880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).