methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate

C29H29N3O6 — CID 118001660

IUPACmethyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C29H29N3O6/c1-38-27(34)23-12-22-24(30-28(35)29-13-18-9-19(14-29)11-20(10-18)15-29)3-2-4-25(22)31(26(23)33)16-17-5-7-21(8-6-17)32(36)37/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,30,35)
InChIKeyCGRGABRGXRDFAH-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.90
Rot. Bonds6

About methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate

methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate (PubChem CID 118001660) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate
PubChem CID118001660
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Namemethyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C29H29N3O6/c1-38-27(34)23-12-22-24(30-28(35)29-13-18-9-19(14-29)11-20(10-18)15-29)3-2-4-25(22)31(26(23)33)16-17-5-7-21(8-6-17)32(36)37/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,30,35)
InChIKeyCGRGABRGXRDFAH-UHFFFAOYSA-N
XLogP4.90
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate (CID 118001660) is methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate is COC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate?
The InChIKey is CGRGABRGXRDFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-38-27(34)23-12-22-24(30-28(35)29-13-18-9-19(14-29)11-20(10-18)15-29)3-2-4-25(22)31(26(23)33)16-17-5-7-21(8-6-17)32(36)37/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,30,35).
What are the key properties of methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate?
methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(adamantane-1-carbonylamino)-1-[(4-nitrophenyl)methyl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118001660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).