[16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone

C37H35NO2 — CID 139244182

IUPAC[16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone
SMILESCC(C)N(CC12C(C(=O)c3ccccc3)=C(C(=O)c3ccccc3)C(c3ccccc31)c1ccccc12)C(C)C
InChIInChI=1S/C37H35NO2/c1-24(2)38(25(3)4)23-37-30-21-13-11-19-28(30)32(29-20-12-14-22-31(29)37)33(35(39)26-15-7-5-8-16-26)34(37)36(40)27-17-9-6-10-18-27/h5-22,24-25,32H,23H2,1-4H3
InChIKeyPAAYGIMDNMMKJV-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.61
Rot. Bonds8

About [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone

[16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone (PubChem CID 139244182) has the molecular formula C37H35NO2 and a molecular weight of 525.69 g/mol. Its IUPAC name is [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone.

Molecular Properties

Compound Name[16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone
PubChem CID139244182
Molecular FormulaC37H35NO2
Molecular Weight525.69 g/mol
Exact Mass525.27
IUPAC Name[16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone
SMILESCC(C)N(CC12C(C(=O)c3ccccc3)=C(C(=O)c3ccccc3)C(c3ccccc31)c1ccccc12)C(C)C
InChIInChI=1S/C37H35NO2/c1-24(2)38(25(3)4)23-37-30-21-13-11-19-28(30)32(29-20-12-14-22-31(29)37)33(35(39)26-15-7-5-8-16-26)34(37)36(40)27-17-9-6-10-18-27/h5-22,24-25,32H,23H2,1-4H3
InChIKeyPAAYGIMDNMMKJV-UHFFFAOYSA-N
XLogP7.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone with MolForge

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Related Compounds

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Cyclohexyl-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]methanone
CID 15233535
Dexnafenodone
CID 65834
2-[1-(4-tert-Butyl-benzyl)-piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 10045023
3-(4-Benzyl-piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 11406043
3-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15021876
1'-[(4-Tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
CID 45261738
1'-(Cyclohexylmethyl)spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
CID 45261752
1'-(2-Phenylethyl)spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
CID 45261755
1'-[4-(4-Fluorophenyl)-4-oxobutyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
CID 45261760
1-(5-Tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one
CID 52947756

Frequently Asked Questions

What is the IUPAC name of [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone?
The IUPAC name of [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone (CID 139244182) is [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone.
What is the SMILES notation for [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone?
The canonical SMILES for [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone is CC(C)N(CC12C(C(=O)c3ccccc3)=C(C(=O)c3ccccc3)C(c3ccccc31)c1ccccc12)C(C)C.
What is the InChIKey of [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone?
The InChIKey is PAAYGIMDNMMKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO2/c1-24(2)38(25(3)4)23-37-30-21-13-11-19-28(30)32(29-20-12-14-22-31(29)37)33(35(39)26-15-7-5-8-16-26)34(37)36(40)27-17-9-6-10-18-27/h5-22,24-25,32H,23H2,1-4H3.
What are the key properties of [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone?
[16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone has a molecular weight of 525.69 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [16-benzoyl-8-[[di(propan-2-yl)amino]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl]-phenylmethanone is sourced from PubChem (CID 139244182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).