10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C21H24N2O2 — CID 15906347

IUPAC10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCc1ccc(C23CC(CC(=O)N2CCCN)c2ccccc2O3)cc1
InChIInChI=1S/C21H24N2O2/c1-15-7-9-17(10-8-15)21-14-16(13-20(24)23(21)12-4-11-22)18-5-2-3-6-19(18)25-21/h2-3,5-10,16H,4,11-14,22H2,1H3
InChIKeyMDGINNXCTZJGDS-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.30
Rot. Bonds4

About 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 15906347) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID15906347
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCc1ccc(C23CC(CC(=O)N2CCCN)c2ccccc2O3)cc1
InChIInChI=1S/C21H24N2O2/c1-15-7-9-17(10-8-15)21-14-16(13-20(24)23(21)12-4-11-22)18-5-2-3-6-19(18)25-21/h2-3,5-10,16H,4,11-14,22H2,1H3
InChIKeyMDGINNXCTZJGDS-UHFFFAOYSA-N
XLogP3.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-N,N-diethyl-4-(spiro[chroman-2,4''-piperidine]-4-yl)benzamide
CID 44254057
9-Methyl-11-oxo-8-oxa-10-aza-tricyclo[7.3.1.0*2,7*]trideca-2(7),3,5-triene-12-carboxylic acid benzylamide
CID 651109
N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
CID 10555107
9H-Xanthene-9-carboxylic acid (1-cyclooct-1-enylmethyl-piperidin-4-yl)-amide
CID 10670301
N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
CID 10698567
1-Cyclooctylmethyl-1-methyl-4-[(9H-xanthene-9-carbonyl)-amino]-piperidinium; iodide
CID 10769447
(+/-)-N,N-Diethyl-4-(spiro[chroman-2,4''-piperidine]-4-yl)benzamide
CID 11337925
(S)-N,N-diethyl-4-(spiro[chroman-2,4''-piperidine]-4-yl)benzamide
CID 44255042
2-methyl-5-(morpholin-4-ylcarbonyl)-2,3,5,6-tetrahydro-4H-2,6-methano-1,3-benzoxazocin-4-one
CID 3149252
N-(tert-butyl)-13-methyl-12-oxo-1,2,3,4,9,9a-hexahydro-4a,9-(epiminoethano)xanthene-11-carboxamide
CID 3238092
3-benzyl-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3241838
N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-propylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
CID 10531631

Frequently Asked Questions

What is the IUPAC name of 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 15906347) is 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is Cc1ccc(C23CC(CC(=O)N2CCCN)c2ccccc2O3)cc1.
What is the InChIKey of 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is MDGINNXCTZJGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-7-9-17(10-8-15)21-14-16(13-20(24)23(21)12-4-11-22)18-5-2-3-6-19(18)25-21/h2-3,5-10,16H,4,11-14,22H2,1H3.
What are the key properties of 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 336.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 15906347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).