[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate

C18H24N4O2 — CID 67022905

IUPAC[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)O[C@H]1CNC[C@H]1Nc1ccc2cnccc2c1
InChIInChI=1S/C18H24N4O2/c1-12(2)8-21-18(23)24-17-11-20-10-16(17)22-15-4-3-14-9-19-6-5-13(14)7-15/h3-7,9,12,16-17,20,22H,8,10-11H2,1-2H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyDWSCDJBSGKRHKR-SJORKVTESA-N
MW328.42 g/mol
LogP2.37
Rot. Bonds5

About [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate

[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate (PubChem CID 67022905) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate
PubChem CID67022905
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)O[C@H]1CNC[C@H]1Nc1ccc2cnccc2c1
InChIInChI=1S/C18H24N4O2/c1-12(2)8-21-18(23)24-17-11-20-10-16(17)22-15-4-3-14-9-19-6-5-13(14)7-15/h3-7,9,12,16-17,20,22H,8,10-11H2,1-2H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyDWSCDJBSGKRHKR-SJORKVTESA-N
XLogP2.37
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141501
1-[2-(2,5-Dimethylpyrrolidin-1-yl)-2-oxoethyl]-3-isoquinolin-6-ylurea
CID 137638943
N-{(S)-3-[3-Fluoro-4-((E)-2-pyridin-3-yl-vinyl)-phenyl]-2-oxo-oxazolidin-5-ylmethyl}-acetamide
CID 9968540
E 3709
CID 130982
N-(4-((3-(isoquinolin-5-ylamino)pyrrolidin-1-yl)methyl)phenyl)acetamide
CID 25007986
Carbamic acid, ((1,6-dimethyl-8-beta-ergolinyl)methyl)-, ethyl ester
CID 121541
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N1-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethyl)-N2-(2-methoxyethyl)oxalamide
CID 44059256
N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(5-quinolinylmethyl)acetamide
CID 70728068
tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
CID 134849539
N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10140855
N-[[(5S)-3-[4-[2-(azidomethyl)-4-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10200023

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate?
The IUPAC name of [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate (CID 67022905) is [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate.
What is the SMILES notation for [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate?
The canonical SMILES for [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate is CC(C)CNC(=O)O[C@H]1CNC[C@H]1Nc1ccc2cnccc2c1.
What is the InChIKey of [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate?
The InChIKey is DWSCDJBSGKRHKR-SJORKVTESA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12(2)8-21-18(23)24-17-11-20-10-16(17)22-15-4-3-14-9-19-6-5-13(14)7-15/h3-7,9,12,16-17,20,22H,8,10-11H2,1-2H3,(H,21,23)/t16-,17+/m1/s1.
What are the key properties of [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate?
[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate has a molecular weight of 328.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylpropyl)carbamate is sourced from PubChem (CID 67022905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).