N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide

C26H27ClN4O4 — CID 10206909

IUPACN-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1n[nH]c2c(C#CCCCO)cc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C26H27ClN4O4/c27-21-7-5-18(6-8-21)16-28-26(34)24-25(33)22-15-19(17-31-9-12-35-13-10-31)14-20(23(22)29-30-24)4-2-1-3-11-32/h5-8,14-15,32H,1,3,9-13,16-17H2,(H,28,34)(H,29,33)
InChIKeyGUAKFLFCKGHMRG-UHFFFAOYSA-N
MW494.98 g/mol
LogP2.46
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide (PubChem CID 10206909) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide
PubChem CID10206909
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC NameN-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1n[nH]c2c(C#CCCCO)cc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C26H27ClN4O4/c27-21-7-5-18(6-8-21)16-28-26(34)24-25(33)22-15-19(17-31-9-12-35-13-10-31)14-20(23(22)29-30-24)4-2-1-3-11-32/h5-8,14-15,32H,1,3,9-13,16-17H2,(H,28,34)(H,29,33)
InChIKeyGUAKFLFCKGHMRG-UHFFFAOYSA-N
XLogP2.46
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-8-(5-hydroxypent-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278415
N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-6-(oxan-4-yl)-4-oxo-1H-cinnoline-3-carboxamide
CID 10183391
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-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
CID 10206908
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide
CID 10165572
N-[(4-chlorophenyl)methyl]-8-(3-imidazol-1-ylprop-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278428
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
N-[(4-chlorophenyl)methyl]-8-[3-(4,5-dichloroimidazol-1-yl)propyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
CID 10282278
N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
CID 139979515
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide
CID 91491691

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide (CID 10206909) is N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1n[nH]c2c(C#CCCCO)cc(CN3CCOCC3)cc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide?
The InChIKey is GUAKFLFCKGHMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c27-21-7-5-18(6-8-21)16-28-26(34)24-25(33)22-15-19(17-31-9-12-35-13-10-31)14-20(23(22)29-30-24)4-2-1-3-11-32/h5-8,14-15,32H,1,3,9-13,16-17H2,(H,28,34)(H,29,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 10206909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).