ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate

C30H31N3O3 — CID 46904736

IUPACethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
SMILESCCOC(=O)c1cccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIInChI=1S/C30H31N3O3/c1-2-36-30(35)23-11-6-10-22(16-23)26-17-25-13-14-28(33(25)20-21-8-4-3-5-9-21)27(26)19-32-29(34)24-12-7-15-31-18-24/h3-12,15-16,18,25,28H,2,13-14,17,19-20H2,1H3,(H,32,34)/t25-,28+/m0/s1
InChIKeyKRCMSZAZHDJZPO-LBNVMWSVSA-N
MW481.60 g/mol
LogP4.88
Rot. Bonds8

About ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate

ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate (PubChem CID 46904736) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
PubChem CID46904736
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Nameethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
SMILESCCOC(=O)c1cccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIInChI=1S/C30H31N3O3/c1-2-36-30(35)23-11-6-10-22(16-23)26-17-25-13-14-28(33(25)20-21-8-4-3-5-9-21)27(26)19-32-29(34)24-12-7-15-31-18-24/h3-12,15-16,18,25,28H,2,13-14,17,19-20H2,1H3,(H,32,34)/t25-,28+/m0/s1
InChIKeyKRCMSZAZHDJZPO-LBNVMWSVSA-N
XLogP4.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
The IUPAC name of ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate (CID 46904736) is ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
The canonical SMILES for ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate is CCOC(=O)c1cccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1.
What is the InChIKey of ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
The InChIKey is KRCMSZAZHDJZPO-LBNVMWSVSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-2-36-30(35)23-11-6-10-22(16-23)26-17-25-13-14-28(33(25)20-21-8-4-3-5-9-21)27(26)19-32-29(34)24-12-7-15-31-18-24/h3-12,15-16,18,25,28H,2,13-14,17,19-20H2,1H3,(H,32,34)/t25-,28+/m0/s1.
What are the key properties of ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate has a molecular weight of 481.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,5S)-8-benzyl-2-[(pyridine-3-carbonylamino)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate is sourced from PubChem (CID 46904736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).