N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride

C27H32ClN5O3 — CID 118252533

IUPACN-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)Nc1nccc2ccccc12)C(C)C.Cl
InChIInChI=1S/C27H31N5O3.ClH/c1-16(2)22(30-25(33)17(3)28-4)27(35)32-15-19-10-6-7-11-20(19)23(32)26(34)31-24-21-12-8-5-9-18(21)13-14-29-24;/h5-14,16-17,22-23,28H,15H2,1-4H3,(H,30,33)(H,29,31,34);1H
InChIKeyUNCQFRPSKYNGAM-UHFFFAOYSA-N
MW510.04 g/mol
LogP3.43
Rot. Bonds7

About N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride

N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride (PubChem CID 118252533) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
PubChem CID118252533
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC NameN-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)Nc1nccc2ccccc12)C(C)C.Cl
InChIInChI=1S/C27H31N5O3.ClH/c1-16(2)22(30-25(33)17(3)28-4)27(35)32-15-19-10-6-7-11-20(19)23(32)26(34)31-24-21-12-8-5-9-18(21)13-14-29-24;/h5-14,16-17,22-23,28H,15H2,1-4H3,(H,30,33)(H,29,31,34);1H
InChIKeyUNCQFRPSKYNGAM-UHFFFAOYSA-N
XLogP3.43
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
The IUPAC name of N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride (CID 118252533) is N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride.
What is the SMILES notation for N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
The canonical SMILES for N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)Nc1nccc2ccccc12)C(C)C.Cl.
What is the InChIKey of N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
The InChIKey is UNCQFRPSKYNGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.ClH/c1-16(2)22(30-25(33)17(3)28-4)27(35)32-15-19-10-6-7-11-20(19)23(32)26(34)31-24-21-12-8-5-9-18(21)13-14-29-24;/h5-14,16-17,22-23,28H,15H2,1-4H3,(H,30,33)(H,29,31,34);1H.
What are the key properties of N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride has a molecular weight of 510.04 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride is sourced from PubChem (CID 118252533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).