4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide

C27H25ClN4O2 — CID 71454268

IUPAC4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cncc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C27H25ClN4O2/c28-22-8-10-23(11-9-22)34-24-6-3-4-20(16-24)19-31-12-14-32(15-13-31)27(33)30-26-18-29-17-21-5-1-2-7-25(21)26/h1-11,16-18H,12-15,19H2,(H,30,33)
InChIKeyCBBTWWBNUKIYKH-UHFFFAOYSA-N
MW472.98 g/mol
LogP6.03
Rot. Bonds5

About 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide (PubChem CID 71454268) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide
PubChem CID71454268
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cncc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C27H25ClN4O2/c28-22-8-10-23(11-9-22)34-24-6-3-4-20(16-24)19-31-12-14-32(15-13-31)27(33)30-26-18-29-17-21-5-1-2-7-25(21)26/h1-11,16-18H,12-15,19H2,(H,30,33)
InChIKeyCBBTWWBNUKIYKH-UHFFFAOYSA-N
XLogP6.03
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Jnj-40355003
CID 46863664
4-[3-(4-Trifluoromethyl-phenoxy)-benzyl]-piperazine-1-carboxylic acid pyridin-3-ylamide
CID 52914987
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
(5S)-5-(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 139600337
4-[[3-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 127043920
4-Quinolin-4-yl-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11177747
4-(7-Chloro-quinolin-4-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11340108
4-(6-Chloro-quinolin-4-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11419763
1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11642453
7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(5-fluoro-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 49821273
2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 49821441
2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 49821442

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide (CID 71454268) is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide is O=C(Nc1cncc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide?
The InChIKey is CBBTWWBNUKIYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c28-22-8-10-23(11-9-22)34-24-6-3-4-20(16-24)19-31-12-14-32(15-13-31)27(33)30-26-18-29-17-21-5-1-2-7-25(21)26/h1-11,16-18H,12-15,19H2,(H,30,33).
What are the key properties of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide?
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide is sourced from PubChem (CID 71454268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).