N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide

C28H30Cl2N4O5 — CID 59296040

IUPACN-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NC1CC1)c1c(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H30Cl2N4O5/c29-22-7-8-23(24(25(22)30)28(38)33-16-5-6-16)39-18-9-11-34(12-10-18)15-17(35)13-31-27(37)21-14-32-26(36)20-4-2-1-3-19(20)21/h1-4,7-8,14,16-18,35H,5-6,9-13,15H2,(H,31,37)(H,32,36)(H,33,38)/t17-/m1/s1
InChIKeyGPJPCUYPZFCXBL-QGZVFWFLSA-N
MW573.48 g/mol
LogP3.36
Rot. Bonds9

About N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59296040) has the molecular formula C28H30Cl2N4O5 and a molecular weight of 573.48 g/mol. Its IUPAC name is N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID59296040
Molecular FormulaC28H30Cl2N4O5
Molecular Weight573.48 g/mol
Exact Mass572.16
IUPAC NameN-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NC1CC1)c1c(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C28H30Cl2N4O5/c29-22-7-8-23(24(25(22)30)28(38)33-16-5-6-16)39-18-9-11-34(12-10-18)15-17(35)13-31-27(37)21-14-32-26(36)20-4-2-1-3-19(20)21/h1-4,7-8,14,16-18,35H,5-6,9-13,15H2,(H,31,37)(H,32,36)(H,33,38)/t17-/m1/s1
InChIKeyGPJPCUYPZFCXBL-QGZVFWFLSA-N
XLogP3.36
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 142274571
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295928
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296002
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295968
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296077
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 157265546
2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
CID 11226087
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-1H-quinoline-4-carboxamide
CID 59295994
N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 91504567
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 59296066
2-cyclobutyloxy-N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 111427408
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 91510380

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 59296040) is N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide is O=C(NC1CC1)c1c(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)ccc(Cl)c1Cl.
What is the InChIKey of N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is GPJPCUYPZFCXBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H30Cl2N4O5/c29-22-7-8-23(24(25(22)30)28(38)33-16-5-6-16)39-18-9-11-34(12-10-18)15-17(35)13-31-27(37)21-14-32-26(36)20-4-2-1-3-19(20)21/h1-4,7-8,14,16-18,35H,5-6,9-13,15H2,(H,31,37)(H,32,36)(H,33,38)/t17-/m1/s1.
What are the key properties of N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 573.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59296040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).