tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate

C25H30N4O6 — CID 68930133

IUPACtert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2c(c1)C1CN(C(=O)N1OCc1ccccc1)C2C(N)=O
InChIInChI=1S/C25H30N4O6/c1-25(2,3)35-23(31)27-11-12-33-17-9-10-18-19(13-17)20-14-28(21(18)22(26)30)24(32)29(20)34-15-16-7-5-4-6-8-16/h4-10,13,20-21H,11-12,14-15H2,1-3H3,(H2,26,30)(H,27,31)
InChIKeyYNKPYBICVXSGMN-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.04
Rot. Bonds8

About tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate

tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate (PubChem CID 68930133) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate
PubChem CID68930133
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Nametert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2c(c1)C1CN(C(=O)N1OCc1ccccc1)C2C(N)=O
InChIInChI=1S/C25H30N4O6/c1-25(2,3)35-23(31)27-11-12-33-17-9-10-18-19(13-17)20-14-28(21(18)22(26)30)24(32)29(20)34-15-16-7-5-4-6-8-16/h4-10,13,20-21H,11-12,14-15H2,1-3H3,(H2,26,30)(H,27,31)
InChIKeyYNKPYBICVXSGMN-UHFFFAOYSA-N
XLogP3.04
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate with MolForge

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Related Compounds

ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 68934829
10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69149591
ethyl (1S,8R)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 68933505
(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 87715162
tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate
CID 140548231
tert-butyl N-[2-[[2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate
CID 146626038
(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 134363341
tert-butyl N-[[(2R,3R,5R)-2-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-3-yl]methyl]carbamate
CID 159757493
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
(1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68931304
(1S)-9-oxo-10-phenylmethoxy-4-N-(2-pyridin-4-ylethyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4,7-dicarboxamide
CID 68927731
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate (CID 68930133) is tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc2c(c1)C1CN(C(=O)N1OCc1ccccc1)C2C(N)=O.
What is the InChIKey of tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate?
The InChIKey is YNKPYBICVXSGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-25(2,3)35-23(31)27-11-12-33-17-9-10-18-19(13-17)20-14-28(21(18)22(26)30)24(32)29(20)34-15-16-7-5-4-6-8-16/h4-10,13,20-21H,11-12,14-15H2,1-3H3,(H2,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate?
tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate has a molecular weight of 482.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 68930133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).