7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide

C27H30Cl2N4O5S — CID 129118207

IUPAC7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12
InChIInChI=1S/C27H30Cl2N4O5S/c28-24-6-3-19(15-25(24)29)38-18-7-13-32(14-8-18)10-1-9-30-27(35)23-17-31-26(34)22-16-20(4-5-21(22)23)39(36,37)33-11-2-12-33/h3-6,15-18H,1-2,7-14H2,(H,30,35)(H,31,34)
InChIKeyAYFPWSVUDYMKGA-UHFFFAOYSA-N
MW593.53 g/mol
LogP3.89
Rot. Bonds9

About 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide

7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 129118207) has the molecular formula C27H30Cl2N4O5S and a molecular weight of 593.53 g/mol. Its IUPAC name is 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID129118207
Molecular FormulaC27H30Cl2N4O5S
Molecular Weight593.53 g/mol
Exact Mass592.13
IUPAC Name7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12
InChIInChI=1S/C27H30Cl2N4O5S/c28-24-6-3-19(15-25(24)29)38-18-7-13-32(14-8-18)10-1-9-30-27(35)23-17-31-26(34)22-16-20(4-5-21(22)23)39(36,37)33-11-2-12-33/h3-6,15-18H,1-2,7-14H2,(H,30,35)(H,31,34)
InChIKeyAYFPWSVUDYMKGA-UHFFFAOYSA-N
XLogP3.89
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide
CID 142274574
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-3-methylbenzamide
CID 153458835
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 42961781
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387433
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 18127231
6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 46372035
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 22322216
2-chloro-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 92882504
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide
CID 10138131
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-hydroxypropyl]-6-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295928

Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 129118207) is 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide is O=C(NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12.
What is the InChIKey of 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is AYFPWSVUDYMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O5S/c28-24-6-3-19(15-25(24)29)38-18-7-13-32(14-8-18)10-1-9-30-27(35)23-17-31-26(34)22-16-20(4-5-21(22)23)39(36,37)33-11-2-12-33/h3-6,15-18H,1-2,7-14H2,(H,30,35)(H,31,34).
What are the key properties of 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide?
7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 593.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-1-ylsulfonyl)-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 129118207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).