N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide

C27H30N6O3 — CID 25033238

IUPACN-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide
SMILESCN(C)C(CCC(NC(N)=O)c1ccc(C(=O)Nc2ccccc2N)nc1)C(=C=O)c1ccccc1
InChIInChI=1S/C27H30N6O3/c1-33(2)25(20(17-34)18-8-4-3-5-9-18)15-14-22(32-27(29)36)19-12-13-24(30-16-19)26(35)31-23-11-7-6-10-21(23)28/h3-13,16,22,25H,14-15,28H2,1-2H3,(H,31,35)(H3,29,32,36)
InChIKeySBXKPCILXIDPGJ-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.25
Rot. Bonds10

About N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide (PubChem CID 25033238) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide
PubChem CID25033238
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC NameN-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide
SMILESCN(C)C(CCC(NC(N)=O)c1ccc(C(=O)Nc2ccccc2N)nc1)C(=C=O)c1ccccc1
InChIInChI=1S/C27H30N6O3/c1-33(2)25(20(17-34)18-8-4-3-5-9-18)15-14-22(32-27(29)36)19-12-13-24(30-16-19)26(35)31-23-11-7-6-10-21(23)28/h3-13,16,22,25H,14-15,28H2,1-2H3,(H,31,35)(H3,29,32,36)
InChIKeySBXKPCILXIDPGJ-UHFFFAOYSA-N
XLogP3.25
TPSA143.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide (CID 25033238) is N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide is CN(C)C(CCC(NC(N)=O)c1ccc(C(=O)Nc2ccccc2N)nc1)C(=C=O)c1ccccc1.
What is the InChIKey of N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide?
The InChIKey is SBXKPCILXIDPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-33(2)25(20(17-34)18-8-4-3-5-9-18)15-14-22(32-27(29)36)19-12-13-24(30-16-19)26(35)31-23-11-7-6-10-21(23)28/h3-13,16,22,25H,14-15,28H2,1-2H3,(H,31,35)(H3,29,32,36).
What are the key properties of N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide?
N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-5-[1-(carbamoylamino)-4-(dimethylamino)-6-oxo-5-phenylhex-5-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 25033238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).