benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate

C37H34N4O5S — CID 18367028

IUPACbenzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate
SMILES[H]/N=C(\N)c1cc(C(=O)OCc2ccccc2)ccc1CCC(=O)N1CCCc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21
InChIInChI=1S/C37H34N4O5S/c38-36(39)32-23-29(37(43)46-24-25-8-2-1-3-9-25)16-15-27(32)17-20-35(42)41-21-7-12-28-22-30(18-19-33(28)41)40-47(44,45)34-14-6-11-26-10-4-5-13-31(26)34/h1-6,8-11,13-16,18-19,22-23,40H,7,12,17,20-21,24H2,(H3,38,39)
InChIKeyPGPVPYADXFXIMW-UHFFFAOYSA-N
MW646.77 g/mol
LogP6.19
Rot. Bonds10

About benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate

benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate (PubChem CID 18367028) has the molecular formula C37H34N4O5S and a molecular weight of 646.77 g/mol. Its IUPAC name is benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate
PubChem CID18367028
Molecular FormulaC37H34N4O5S
Molecular Weight646.77 g/mol
Exact Mass646.22
IUPAC Namebenzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate
SMILES[H]/N=C(\N)c1cc(C(=O)OCc2ccccc2)ccc1CCC(=O)N1CCCc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21
InChIInChI=1S/C37H34N4O5S/c38-36(39)32-23-29(37(43)46-24-25-8-2-1-3-9-25)16-15-27(32)17-20-35(42)41-21-7-12-28-22-30(18-19-33(28)41)40-47(44,45)34-14-6-11-26-10-4-5-13-31(26)34/h1-6,8-11,13-16,18-19,22-23,40H,7,12,17,20-21,24H2,(H3,38,39)
InChIKeyPGPVPYADXFXIMW-UHFFFAOYSA-N
XLogP6.19
TPSA142.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate?
The IUPAC name of benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate (CID 18367028) is benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate.
What is the SMILES notation for benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate?
The canonical SMILES for benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate is [H]/N=C(\N)c1cc(C(=O)OCc2ccccc2)ccc1CCC(=O)N1CCCc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21.
What is the InChIKey of benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate?
The InChIKey is PGPVPYADXFXIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O5S/c38-36(39)32-23-29(37(43)46-24-25-8-2-1-3-9-25)16-15-27(32)17-20-35(42)41-21-7-12-28-22-30(18-19-33(28)41)40-47(44,45)34-14-6-11-26-10-4-5-13-31(26)34/h1-6,8-11,13-16,18-19,22-23,40H,7,12,17,20-21,24H2,(H3,38,39).
What are the key properties of benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate?
benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate has a molecular weight of 646.77 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate is sourced from PubChem (CID 18367028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).