2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride

C19H25ClN4O4 — CID 120948406

IUPAC2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
SMILESCl.O=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)NCC1CNCC1O
InChIInChI=1S/C19H24N4O4.ClH/c24-15-9-20-7-11(15)8-21-16(25)10-22-18(26)17-13-3-1-2-4-14(13)19(27)23(17)12-5-6-12;/h1-4,11-12,15,17,20,24H,5-10H2,(H,21,25)(H,22,26);1H
InChIKeyBNYIZULBWJVCTN-UHFFFAOYSA-N
MW408.89 g/mol
LogP-0.42
Rot. Bonds6

About 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride

2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride (PubChem CID 120948406) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
PubChem CID120948406
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
SMILESCl.O=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)NCC1CNCC1O
InChIInChI=1S/C19H24N4O4.ClH/c24-15-9-20-7-11(15)8-21-16(25)10-22-18(26)17-13-3-1-2-4-14(13)19(27)23(17)12-5-6-12;/h1-4,11-12,15,17,20,24H,5-10H2,(H,21,25)(H,22,26);1H
InChIKeyBNYIZULBWJVCTN-UHFFFAOYSA-N
XLogP-0.42
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride?
The IUPAC name of 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride (CID 120948406) is 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride.
What is the SMILES notation for 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride?
The canonical SMILES for 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride is Cl.O=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)NCC1CNCC1O.
What is the InChIKey of 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride?
The InChIKey is BNYIZULBWJVCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4.ClH/c24-15-9-20-7-11(15)8-21-16(25)10-22-18(26)17-13-3-1-2-4-14(13)19(27)23(17)12-5-6-12;/h1-4,11-12,15,17,20,24H,5-10H2,(H,21,25)(H,22,26);1H.
What are the key properties of 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride?
2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride is sourced from PubChem (CID 120948406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).