methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

C34H31N5O5 — CID 68968196

IUPACmethyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CC2NCCN(C3=CCOC=C3)C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C34H31N5O5/c1-43-34(42)39(25-12-6-3-7-13-25)37-32(40)30-26-14-8-9-15-28(26)36-31(23-10-4-2-5-11-23)27(30)22-29-33(41)38(19-18-35-29)24-16-20-44-21-17-24/h2-17,20,29,35H,18-19,21-22H2,1H3,(H,37,40)
InChIKeyGQSKBYSRVPDHKA-UHFFFAOYSA-N
MW589.65 g/mol
LogP4.59
Rot. Bonds6

About methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 68968196) has the molecular formula C34H31N5O5 and a molecular weight of 589.65 g/mol. Its IUPAC name is methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
PubChem CID68968196
Molecular FormulaC34H31N5O5
Molecular Weight589.65 g/mol
Exact Mass589.23
IUPAC Namemethyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CC2NCCN(C3=CCOC=C3)C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C34H31N5O5/c1-43-34(42)39(25-12-6-3-7-13-25)37-32(40)30-26-14-8-9-15-28(26)36-31(23-10-4-2-5-11-23)27(30)22-29-33(41)38(19-18-35-29)24-16-20-44-21-17-24/h2-17,20,29,35H,18-19,21-22H2,1H3,(H,37,40)
InChIKeyGQSKBYSRVPDHKA-UHFFFAOYSA-N
XLogP4.59
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate with MolForge

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Related Compounds

(2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid
CID 68968156
methyl N-[[3-[[3-[acetyl(methyl)amino]pyrrolidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68971391
methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68967711
methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68969814
methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate
CID 68967980
methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate
CID 68971676
methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68970022
methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968175
methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968224
methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968495
tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate
CID 68968077
methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 11989893

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The IUPAC name of methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 68968196) is methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is COC(=O)N(NC(=O)c1c(CC2NCCN(C3=CCOC=C3)C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The InChIKey is GQSKBYSRVPDHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5/c1-43-34(42)39(25-12-6-3-7-13-25)37-32(40)30-26-14-8-9-15-28(26)36-31(23-10-4-2-5-11-23)27(30)22-29-33(41)38(19-18-35-29)24-16-20-44-21-17-24/h2-17,20,29,35H,18-19,21-22H2,1H3,(H,37,40).
What are the key properties of methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 589.65 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68968196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).