N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C21H23N3O3 — CID 72899224

IUPACN-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCc1ccc2nc(CCCNC(=O)c3cc4c([nH]c3=O)CCCC4)oc2c1
InChIInChI=1S/C21H23N3O3/c1-13-8-9-17-18(11-13)27-19(23-17)7-4-10-22-20(25)15-12-14-5-2-3-6-16(14)24-21(15)26/h8-9,11-12H,2-7,10H2,1H3,(H,22,25)(H,24,26)
InChIKeyCITVDPBOQFBGSV-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.07
Rot. Bonds5

About N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 72899224) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID72899224
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCc1ccc2nc(CCCNC(=O)c3cc4c([nH]c3=O)CCCC4)oc2c1
InChIInChI=1S/C21H23N3O3/c1-13-8-9-17-18(11-13)27-19(23-17)7-4-10-22-20(25)15-12-14-5-2-3-6-16(14)24-21(15)26/h8-9,11-12H,2-7,10H2,1H3,(H,22,25)(H,24,26)
InChIKeyCITVDPBOQFBGSV-UHFFFAOYSA-N
XLogP3.07
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 72899224) is N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is Cc1ccc2nc(CCCNC(=O)c3cc4c([nH]c3=O)CCCC4)oc2c1.
What is the InChIKey of N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is CITVDPBOQFBGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-8-9-17-18(11-13)27-19(23-17)7-4-10-22-20(25)15-12-14-5-2-3-6-16(14)24-21(15)26/h8-9,11-12H,2-7,10H2,1H3,(H,22,25)(H,24,26).
What are the key properties of N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 72899224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).