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

C21H22N4O2 — CID 67022675

IUPAC[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate
SMILESCc1ccccc1NC(=O)O[C@H]1CNC[C@H]1Nc1ccc2cnccc2c1
InChIInChI=1S/C21H22N4O2/c1-14-4-2-3-5-18(14)25-21(26)27-20-13-23-12-19(20)24-17-7-6-16-11-22-9-8-15(16)10-17/h2-11,19-20,23-24H,12-13H2,1H3,(H,25,26)/t19-,20+/m1/s1
InChIKeyMWWDHSJLQZYRAD-UXHICEINSA-N
MW362.43 g/mol
LogP3.54
Rot. Bonds4

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

[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate (PubChem CID 67022675) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate
PubChem CID67022675
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate
SMILESCc1ccccc1NC(=O)O[C@H]1CNC[C@H]1Nc1ccc2cnccc2c1
InChIInChI=1S/C21H22N4O2/c1-14-4-2-3-5-18(14)25-21(26)27-20-13-23-12-19(20)24-17-7-6-16-11-22-9-8-15(16)10-17/h2-11,19-20,23-24H,12-13H2,1H3,(H,25,26)/t19-,20+/m1/s1
InChIKeyMWWDHSJLQZYRAD-UXHICEINSA-N
XLogP3.54
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate?
The IUPAC name of [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate (CID 67022675) is [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate.
What is the SMILES notation for [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate?
The canonical SMILES for [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate is Cc1ccccc1NC(=O)O[C@H]1CNC[C@H]1Nc1ccc2cnccc2c1.
What is the InChIKey of [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate?
The InChIKey is MWWDHSJLQZYRAD-UXHICEINSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-4-2-3-5-18(14)25-21(26)27-20-13-23-12-19(20)24-17-7-6-16-11-22-9-8-15(16)10-17/h2-11,19-20,23-24H,12-13H2,1H3,(H,25,26)/t19-,20+/m1/s1.
What are the key properties of [(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate?
[(3S,4R)-4-(isoquinolin-6-ylamino)pyrrolidin-3-yl] N-(2-methylphenyl)carbamate has a molecular weight of 362.43 g/mol, XLogP of 3.54, 4 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-methylphenyl)carbamate is sourced from PubChem (CID 67022675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).