tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate

C25H32N2O6 — CID 144536162

IUPACtert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate
SMILESCOc1cc2c(c(OC)c1OC)CCC(NC(=O)OC(C)(C)C)C=C2c1ccc(O)c(N)c1
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(29)27-15-8-9-16-18(13-21(30-4)23(32-6)22(16)31-5)17(12-15)14-7-10-20(28)19(26)11-14/h7,10-13,15,28H,8-9,26H2,1-6H3,(H,27,29)
InChIKeyROPOZCBAZZYOTF-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate

tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate (PubChem CID 144536162) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate
PubChem CID144536162
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nametert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate
SMILESCOc1cc2c(c(OC)c1OC)CCC(NC(=O)OC(C)(C)C)C=C2c1ccc(O)c(N)c1
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(29)27-15-8-9-16-18(13-21(30-4)23(32-6)22(16)31-5)17(12-15)14-7-10-20(28)19(26)11-14/h7,10-13,15,28H,8-9,26H2,1-6H3,(H,27,29)
InChIKeyROPOZCBAZZYOTF-UHFFFAOYSA-N
XLogP4.27
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline
CID 89416873
5-(7-hydroxy-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-2-methoxybenzene-1,3-diol
CID 123678061
5-[3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-ol
CID 71273415
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate
CID 67765806
tert-butyl N-(4-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)carbamate
CID 130120349
tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate
CID 123304460
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
CID 55736349
(NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane
CID 172936531
5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol
CID 89416791
[5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid
CID 89415405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate (CID 144536162) is tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate is COc1cc2c(c(OC)c1OC)CCC(NC(=O)OC(C)(C)C)C=C2c1ccc(O)c(N)c1.
What is the InChIKey of tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate?
The InChIKey is ROPOZCBAZZYOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-25(2,3)33-24(29)27-15-8-9-16-18(13-21(30-4)23(32-6)22(16)31-5)17(12-15)14-7-10-20(28)19(26)11-14/h7,10-13,15,28H,8-9,26H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate?
tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate has a molecular weight of 456.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate is sourced from PubChem (CID 144536162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).