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

C33H33N7O5S — CID 68970022

IUPACmethyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C33H33N7O5S/c1-37-22-26(21-34-37)46(43,44)39-19-17-38(18-20-39)23-28-30(32(41)36-40(33(42)45-2)25-13-7-4-8-14-25)27-15-9-10-16-29(27)35-31(28)24-11-5-3-6-12-24/h3-16,21-22H,17-20,23H2,1-2H3,(H,36,41)
InChIKeyBHLDVSGYFIZEDY-UHFFFAOYSA-N
MW639.74 g/mol
LogP4.06
Rot. Bonds7

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

methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 68970022) has the molecular formula C33H33N7O5S and a molecular weight of 639.74 g/mol. Its IUPAC name is methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
PubChem CID68970022
Molecular FormulaC33H33N7O5S
Molecular Weight639.74 g/mol
Exact Mass639.23
IUPAC Namemethyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C33H33N7O5S/c1-37-22-26(21-34-37)46(43,44)39-19-17-38(18-20-39)23-28-30(32(41)36-40(33(42)45-2)25-13-7-4-8-14-25)27-15-9-10-16-29(27)35-31(28)24-11-5-3-6-12-24/h3-16,21-22H,17-20,23H2,1-2H3,(H,36,41)
InChIKeyBHLDVSGYFIZEDY-UHFFFAOYSA-N
XLogP4.06
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.74
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The IUPAC name of methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 68970022) is methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The InChIKey is BHLDVSGYFIZEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O5S/c1-37-22-26(21-34-37)46(43,44)39-19-17-38(18-20-39)23-28-30(32(41)36-40(33(42)45-2)25-13-7-4-8-14-25)27-15-9-10-16-29(27)35-31(28)24-11-5-3-6-12-24/h3-16,21-22H,17-20,23H2,1-2H3,(H,36,41).
What are the key properties of methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 639.74 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68970022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).