methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

C36H38N6O3 — CID 68968224

IUPACmethyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCCn1nc(C)cc1C1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)NN(C(=O)OC)c2ccccc2)CC1
InChIInChI=1S/C36H38N6O3/c1-4-41-32(23-25(2)38-41)26-19-21-40(22-20-26)24-30-33(35(43)39-42(36(44)45-3)28-15-9-6-10-16-28)29-17-11-12-18-31(29)37-34(30)27-13-7-5-8-14-27/h5-18,23,26H,4,19-22,24H2,1-3H3,(H,39,43)
InChIKeyIRKTYOFCGLYNFW-UHFFFAOYSA-N
MW602.74 g/mol
LogP6.72
Rot. Bonds7

About methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 68968224) has the molecular formula C36H38N6O3 and a molecular weight of 602.74 g/mol. Its IUPAC name is methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
PubChem CID68968224
Molecular FormulaC36H38N6O3
Molecular Weight602.74 g/mol
Exact Mass602.30
IUPAC Namemethyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCCn1nc(C)cc1C1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)NN(C(=O)OC)c2ccccc2)CC1
InChIInChI=1S/C36H38N6O3/c1-4-41-32(23-25(2)38-41)26-19-21-40(22-20-26)24-30-33(35(43)39-42(36(44)45-3)28-15-9-6-10-16-28)29-17-11-12-18-31(29)37-34(30)27-13-7-5-8-14-27/h5-18,23,26H,4,19-22,24H2,1-3H3,(H,39,43)
InChIKeyIRKTYOFCGLYNFW-UHFFFAOYSA-N
XLogP6.72
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The IUPAC name of methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 68968224) is methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is CCn1nc(C)cc1C1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)NN(C(=O)OC)c2ccccc2)CC1.
What is the InChIKey of methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The InChIKey is IRKTYOFCGLYNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O3/c1-4-41-32(23-25(2)38-41)26-19-21-40(22-20-26)24-30-33(35(43)39-42(36(44)45-3)28-15-9-6-10-16-28)29-17-11-12-18-31(29)37-34(30)27-13-7-5-8-14-27/h5-18,23,26H,4,19-22,24H2,1-3H3,(H,39,43).
What are the key properties of methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 602.74 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68968224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).