N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide

C21H31N5O2 — CID 154823187

IUPACN-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide
SMILESCC(C)n1cnnc1CN1C[C@@H]2[C@H](CNC(=O)C3CC=CC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H31N5O2/c1-14(2)26-13-23-24-19(26)11-25-10-17-16(18-7-8-21(17,12-25)28-18)9-22-20(27)15-5-3-4-6-15/h3-4,13-18H,5-12H2,1-2H3,(H,22,27)/t16-,17+,18+,21+/m0/s1
InChIKeyNGQFBKJDHIVUQW-XKGFGPFHSA-N
MW385.51 g/mol
LogP1.92
Rot. Bonds6

About N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide

N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide (PubChem CID 154823187) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide
PubChem CID154823187
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide
SMILESCC(C)n1cnnc1CN1C[C@@H]2[C@H](CNC(=O)C3CC=CC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H31N5O2/c1-14(2)26-13-23-24-19(26)11-25-10-17-16(18-7-8-21(17,12-25)28-18)9-22-20(27)15-5-3-4-6-15/h3-4,13-18H,5-12H2,1-2H3,(H,22,27)/t16-,17+,18+,21+/m0/s1
InChIKeyNGQFBKJDHIVUQW-XKGFGPFHSA-N
XLogP1.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide (CID 154823187) is N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide is CC(C)n1cnnc1CN1C[C@@H]2[C@H](CNC(=O)C3CC=CC3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide?
The InChIKey is NGQFBKJDHIVUQW-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-14(2)26-13-23-24-19(26)11-25-10-17-16(18-7-8-21(17,12-25)28-18)9-22-20(27)15-5-3-4-6-15/h3-4,13-18H,5-12H2,1-2H3,(H,22,27)/t16-,17+,18+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide?
N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 154823187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).