tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C27H32N4O4 — CID 178045051

IUPACtert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCOc1ccccc1-n1c(CN2CC3CC(C2)N3C(=O)OC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C27H32N4O4/c1-5-34-23-13-9-8-12-22(23)31-24(28-21-11-7-6-10-20(21)25(31)32)17-29-15-18-14-19(16-29)30(18)26(33)35-27(2,3)4/h6-13,18-19H,5,14-17H2,1-4H3
InChIKeyLMOXFNBWVAKQIV-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 178045051) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID178045051
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Nametert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCOc1ccccc1-n1c(CN2CC3CC(C2)N3C(=O)OC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C27H32N4O4/c1-5-34-23-13-9-8-12-22(23)31-24(28-21-11-7-6-10-20(21)25(31)32)17-29-15-18-14-19(16-29)30(18)26(33)35-27(2,3)4/h6-13,18-19H,5,14-17H2,1-4H3
InChIKeyLMOXFNBWVAKQIV-UHFFFAOYSA-N
XLogP3.98
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

3-(2-ethoxyphenyl)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 166663765
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
3-(2-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045110
3-(2-ethoxyphenyl)-2-[[ethyl-[2-(methylamino)ethyl]amino]methyl]quinazolin-4-one
CID 143618066
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide
CID 4316096
2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 2486709
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylcyclobutanecarboxamide
CID 42722454
2-(chloromethyl)-3-(2-ethoxyphenyl)pyrido[3,4-d]pyrimidin-4-one
CID 89347691
methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1155436
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzamide
CID 11633288
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 118161507
tert-butyl 7-(2-ethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 178045051) is tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CCOc1ccccc1-n1c(CN2CC3CC(C2)N3C(=O)OC(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is LMOXFNBWVAKQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-5-34-23-13-9-8-12-22(23)31-24(28-21-11-7-6-10-20(21)25(31)32)17-29-15-18-14-19(16-29)30(18)26(33)35-27(2,3)4/h6-13,18-19H,5,14-17H2,1-4H3.
What are the key properties of tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 178045051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).