1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one

C48H61N3O3 — CID 157380598

IUPAC1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one
SMILESCC(C)(C)NC1C(=O)CCCc2ccccc21.CC(C)(C)NC1C(=O)CCc2ccccc21.CC(C)(C)NC1C(=O)Cc2ccccc2-c2ccccc21
InChIInChI=1S/C19H21NO.C15H21NO.C14H19NO/c1-19(2,3)20-18-16-11-7-6-10-15(16)14-9-5-4-8-13(14)12-17(18)21;1-15(2,3)16-14-12-9-5-4-7-11(12)8-6-10-13(14)17;1-14(2,3)15-13-11-7-5-4-6-10(11)8-9-12(13)16/h4-11,18,20H,12H2,1-3H3;4-5,7,9,14,16H,6,8,10H2,1-3H3;4-7,13,15H,8-9H2,1-3H3
InChIKeyBKVKTXVFEIWICH-UHFFFAOYSA-N
MW728.03 g/mol
LogP9.56
Rot. Bonds3

About 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one

1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one (PubChem CID 157380598) has the molecular formula C48H61N3O3 and a molecular weight of 728.03 g/mol. Its IUPAC name is 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one.

Molecular Properties

Compound Name1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one
PubChem CID157380598
Molecular FormulaC48H61N3O3
Molecular Weight728.03 g/mol
Exact Mass727.47
IUPAC Name1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one
SMILESCC(C)(C)NC1C(=O)CCCc2ccccc21.CC(C)(C)NC1C(=O)CCc2ccccc21.CC(C)(C)NC1C(=O)Cc2ccccc2-c2ccccc21
InChIInChI=1S/C19H21NO.C15H21NO.C14H19NO/c1-19(2,3)20-18-16-11-7-6-10-15(16)14-9-5-4-8-13(14)12-17(18)21;1-15(2,3)16-14-12-9-5-4-7-11(12)8-6-10-13(14)17;1-14(2,3)15-13-11-7-5-4-6-10(11)8-9-12(13)16/h4-11,18,20H,12H2,1-3H3;4-5,7,9,14,16H,6,8,10H2,1-3H3;4-7,13,15H,8-9H2,1-3H3
InChIKeyBKVKTXVFEIWICH-UHFFFAOYSA-N
XLogP9.56
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.03
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one?
The IUPAC name of 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one (CID 157380598) is 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one.
What is the SMILES notation for 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one?
The canonical SMILES for 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one is CC(C)(C)NC1C(=O)CCCc2ccccc21.CC(C)(C)NC1C(=O)CCc2ccccc21.CC(C)(C)NC1C(=O)Cc2ccccc2-c2ccccc21.
What is the InChIKey of 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one?
The InChIKey is BKVKTXVFEIWICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO.C15H21NO.C14H19NO/c1-19(2,3)20-18-16-11-7-6-10-15(16)14-9-5-4-8-13(14)12-17(18)21;1-15(2,3)16-14-12-9-5-4-7-11(12)8-6-10-13(14)17;1-14(2,3)15-13-11-7-5-4-6-10(11)8-9-12(13)16/h4-11,18,20H,12H2,1-3H3;4-5,7,9,14,16H,6,8,10H2,1-3H3;4-7,13,15H,8-9H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one?
1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one has a molecular weight of 728.03 g/mol, XLogP of 9.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3,4-dihydro-1H-naphthalen-2-one;5-(tert-butylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;8-(tert-butylamino)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one is sourced from PubChem (CID 157380598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).