2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid

C31H28N4O3 — CID 10097631

IUPAC2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)C(C)(c1ccccc1)CC(c1cccc(-c3ccc(C(N)=O)cc3C(=O)O)c1)N2
InChIInChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)
InChIKeyDPAVVGLNAXECAW-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.30
Rot. Bonds6

About 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid

2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid (PubChem CID 10097631) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid
PubChem CID10097631
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Name2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)C(C)(c1ccccc1)CC(c1cccc(-c3ccc(C(N)=O)cc3C(=O)O)c1)N2
InChIInChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)
InChIKeyDPAVVGLNAXECAW-UHFFFAOYSA-N
XLogP5.30
TPSA142.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid (CID 10097631) is 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid is [H]/N=C(\N)c1ccc2c(c1)C(C)(c1ccccc1)CC(c1cccc(-c3ccc(C(N)=O)cc3C(=O)O)c1)N2.
What is the InChIKey of 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid?
The InChIKey is DPAVVGLNAXECAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38).
What are the key properties of 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid?
2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid has a molecular weight of 504.59 g/mol, XLogP of 5.30, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-5-carbamoylbenzoic acid is sourced from PubChem (CID 10097631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).