N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

C27H28N4O3 — CID 21093097

IUPACN-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCNC(=O)Nc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@H]2C)cc1
InChIInChI=1S/C27H28N4O3/c1-18-17-25(31(19(2)32)22-9-5-4-6-10-22)23-11-7-8-12-24(23)30(18)26(33)20-13-15-21(16-14-20)29-27(34)28-3/h4-16,18,25H,17H2,1-3H3,(H2,28,29,34)/t18-,25+/m1/s1
InChIKeyXHVVLENXFFLPDG-CJAUYULYSA-N
MW456.55 g/mol
LogP4.97
Rot. Bonds4

About N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (PubChem CID 21093097) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
PubChem CID21093097
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCNC(=O)Nc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@H]2C)cc1
InChIInChI=1S/C27H28N4O3/c1-18-17-25(31(19(2)32)22-9-5-4-6-10-22)23-11-7-8-12-24(23)30(18)26(33)20-13-15-21(16-14-20)29-27(34)28-3/h4-16,18,25H,17H2,1-3H3,(H2,28,29,34)/t18-,25+/m1/s1
InChIKeyXHVVLENXFFLPDG-CJAUYULYSA-N
XLogP4.97
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The IUPAC name of N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (CID 21093097) is N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.
What is the SMILES notation for N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The canonical SMILES for N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is CNC(=O)Nc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@H]2C)cc1.
What is the InChIKey of N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The InChIKey is XHVVLENXFFLPDG-CJAUYULYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-17-25(31(19(2)32)22-9-5-4-6-10-22)23-11-7-8-12-24(23)30(18)26(33)20-13-15-21(16-14-20)29-27(34)28-3/h4-16,18,25H,17H2,1-3H3,(H2,28,29,34)/t18-,25+/m1/s1.
What are the key properties of N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide has a molecular weight of 456.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 21093097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).