ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate

C24H29N7O4 — CID 98111330

IUPACethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2nnnn2Cc2ccco2)cc1
InChIInChI=1S/C24H29N7O4/c1-2-34-23(32)16-5-7-17(8-6-16)25-24(33)26-18-12-19-9-10-20(13-18)30(19)15-22-27-28-29-31(22)14-21-4-3-11-35-21/h3-8,11,18-20H,2,9-10,12-15H2,1H3,(H2,25,26,33)/t19-,20-/m1/s1
InChIKeyAGIDUZMUWQLWDE-WOJBJXKFSA-N
MW479.54 g/mol
LogP2.81
Rot. Bonds8

About ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate

ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate (PubChem CID 98111330) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
PubChem CID98111330
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Nameethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2nnnn2Cc2ccco2)cc1
InChIInChI=1S/C24H29N7O4/c1-2-34-23(32)16-5-7-17(8-6-16)25-24(33)26-18-12-19-9-10-20(13-18)30(19)15-22-27-28-29-31(22)14-21-4-3-11-35-21/h3-8,11,18-20H,2,9-10,12-15H2,1H3,(H2,25,26,33)/t19-,20-/m1/s1
InChIKeyAGIDUZMUWQLWDE-WOJBJXKFSA-N
XLogP2.81
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(1S,5S)-8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
CID 98111323
1-(4-ethoxyphenyl)-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467063
1-[(1S,5R)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylsulfanylphenyl)urea
CID 1460946
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyphenyl)urea
CID 3217823
1-(2,6-dimethylphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 6421283
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 98110019
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
CID 1460967
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
1-(3-fluorophenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217300
1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 25303998
ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 3122901
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98109999

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate (CID 98111330) is ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2nnnn2Cc2ccco2)cc1.
What is the InChIKey of ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
The InChIKey is AGIDUZMUWQLWDE-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-2-34-23(32)16-5-7-17(8-6-16)25-24(33)26-18-12-19-9-10-20(13-18)30(19)15-22-27-28-29-31(22)14-21-4-3-11-35-21/h3-8,11,18-20H,2,9-10,12-15H2,1H3,(H2,25,26,33)/t19-,20-/m1/s1.
What are the key properties of ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate?
ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate has a molecular weight of 479.54 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 98111330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).