[(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C22H29N5O3 — CID 170623456

IUPAC[(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cccc4c3CCC(=O)N4C)n[nH]2)C1
InChIInChI=1S/C22H29N5O3/c1-13(2)23-22(29)30-15-8-7-14(11-15)18-12-20(26-25-18)24-17-5-4-6-19-16(17)9-10-21(28)27(19)3/h4-6,12-15H,7-11H2,1-3H3,(H,23,29)(H2,24,25,26)/t14-,15+/m0/s1
InChIKeyGGJRJMRMHHVWQZ-LSDHHAIUSA-N
MW411.51 g/mol
LogP3.83
Rot. Bonds5

About [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170623456) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID170623456
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name[(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cccc4c3CCC(=O)N4C)n[nH]2)C1
InChIInChI=1S/C22H29N5O3/c1-13(2)23-22(29)30-15-8-7-14(11-15)18-12-20(26-25-18)24-17-5-4-6-19-16(17)9-10-21(28)27(19)3/h4-6,12-15H,7-11H2,1-3H3,(H,23,29)(H2,24,25,26)/t14-,15+/m0/s1
InChIKeyGGJRJMRMHHVWQZ-LSDHHAIUSA-N
XLogP3.83
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[3-[(1-methyl-2-oxo-3H-indol-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623678
[(1R,3S)-3-[3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623798
[(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623426
[(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623280
[(1R,3S)-3-[3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623417
[(3S)-3-[3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623677
[(1R,3S)-3-[3-[(2-oxo-3,4-dihydro-1H-1,7-naphthyridin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623847
[(1R,3S)-3-[3-[(3-methyl-1,1-dioxo-2,3-dihydro-4,1λ6,2-benzoxathiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623551
[(1R,3S)-3-[3-[(2,2-dioxo-1,3-dihydrothieno[3,4-c]pyridin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623720
[(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623855
[3-[3-[(1-methylpyrazolo[5,4-c]pyridin-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293665
[4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
CID 170623467

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170623456) is [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cccc4c3CCC(=O)N4C)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is GGJRJMRMHHVWQZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-13(2)23-22(29)30-15-8-7-14(11-15)18-12-20(26-25-18)24-17-5-4-6-19-16(17)9-10-21(28)27(19)3/h4-6,12-15H,7-11H2,1-3H3,(H,23,29)(H2,24,25,26)/t14-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 411.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170623456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).