N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide

C25H24ClN3O4 — CID 10183391

IUPACN-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1n[nH]c2c(C#CCCO)cc(C3CCOCC3)cc2c1=O
InChIInChI=1S/C25H24ClN3O4/c26-20-6-4-16(5-7-20)15-27-25(32)23-24(31)21-14-19(17-8-11-33-12-9-17)13-18(3-1-2-10-30)22(21)28-29-23/h4-7,13-14,17,30H,2,8-12,15H2,(H,27,32)(H,28,31)
InChIKeyPKIIEFVROBJEIN-UHFFFAOYSA-N
MW465.94 g/mol
LogP3.13
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide (PubChem CID 10183391) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide
PubChem CID10183391
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC NameN-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1n[nH]c2c(C#CCCO)cc(C3CCOCC3)cc2c1=O
InChIInChI=1S/C25H24ClN3O4/c26-20-6-4-16(5-7-20)15-27-25(32)23-24(31)21-14-19(17-8-11-33-12-9-17)13-18(3-1-2-10-30)22(21)28-29-23/h4-7,13-14,17,30H,2,8-12,15H2,(H,27,32)(H,28,31)
InChIKeyPKIIEFVROBJEIN-UHFFFAOYSA-N
XLogP3.13
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide
CID 10206909
N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide
CID 18418913
N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide
CID 10121341
N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide
CID 70105354
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)butyl]-1H-cinnoline-3-carboxamide
CID 10144071
N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-[4-(2-oxo-1,3-oxazolidin-4-yl)but-1-ynyl]cinnoline-3-carboxamide
CID 22992145
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278415
N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278425
5-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]pent-4-ynoic acid
CID 18698605
N-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-4-oxo-1,5-dihydropyrido[4,3-c]pyridazine-3-carboxamide
CID 70024851
N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
CID 10206908
4-amino-N-[(4-chlorophenyl)methyl]-5-ethyl-1H-pyrazole-3-carboxamide
CID 62082153

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide (CID 10183391) is N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1n[nH]c2c(C#CCCO)cc(C3CCOCC3)cc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide?
The InChIKey is PKIIEFVROBJEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c26-20-6-4-16(5-7-20)15-27-25(32)23-24(31)21-14-19(17-8-11-33-12-9-17)13-18(3-1-2-10-30)22(21)28-29-23/h4-7,13-14,17,30H,2,8-12,15H2,(H,27,32)(H,28,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 10183391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).