(1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C21H36N6O — CID 170512232

IUPAC(1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)=CCN1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCCCc1nn[nH]n1)C2
InChIInChI=1S/C21H36N6O/c1-15(2)9-11-21(20(28)22-12-5-6-19-23-25-26-24-19)14-17-7-8-18(21)27(17)13-10-16(3)4/h10,15,17-18H,5-9,11-14H2,1-4H3,(H,22,28)(H,23,24,25,26)/t17-,18+,21+/m1/s1
InChIKeyJYTLOSYSPOKPLX-LQWHRVPQSA-N
MW388.56 g/mol
LogP2.87
Rot. Bonds10

About (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170512232) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170512232
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name(1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)=CCN1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCCCc1nn[nH]n1)C2
InChIInChI=1S/C21H36N6O/c1-15(2)9-11-21(20(28)22-12-5-6-19-23-25-26-24-19)14-17-7-8-18(21)27(17)13-10-16(3)4/h10,15,17-18H,5-9,11-14H2,1-4H3,(H,22,28)(H,23,24,25,26)/t17-,18+,21+/m1/s1
InChIKeyJYTLOSYSPOKPLX-LQWHRVPQSA-N
XLogP2.87
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 170512232) is (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC(C)=CCN1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCCCc1nn[nH]n1)C2.
What is the InChIKey of (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JYTLOSYSPOKPLX-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H36N6O/c1-15(2)9-11-21(20(28)22-12-5-6-19-23-25-26-24-19)14-17-7-8-18(21)27(17)13-10-16(3)4/h10,15,17-18H,5-9,11-14H2,1-4H3,(H,22,28)(H,23,24,25,26)/t17-,18+,21+/m1/s1.
What are the key properties of (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 388.56 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170512232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).