(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C28H27Cl2N7O3 — CID 134528705

About (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 134528705) has the molecular formula C28H27Cl2N7O3 and a molecular weight of 580.48 g/mol. Its IUPAC name is (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 134528705
• Molecular Formula: C28H27Cl2N7O3
• Molecular Weight: 580.48 g/mol
• Exact Mass: 579.16
• IUPAC Name: (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: O=C(Nc1cccc(-c2nn[nH]n2)c1)N1C2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
• InChI: InChI=1S/C28H27Cl2N7O3/c29-22-5-2-6-23(30)24(22)25-21(26(40-34-25)15-7-8-15)14-39-20-12-18-9-10-19(13-20)37(18)28(38)31-17-4-1-3-16(11-17)27-32-35-36-33-27/h1-6,11,15,18-20H,7-10,12-14H2,(H,31,38)(H,32,33,35,36)/t18-,19?,20?/m0/s1
• InChIKey: MCTBDFXHKPPNIT-HDYDNRTBSA-N
• XLogP: 6.45
• TPSA: 122.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.48
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 134528705) is (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1cccc(-c2nn[nH]n2)c1)N1C2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.

What is the InChIKey of (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is MCTBDFXHKPPNIT-HDYDNRTBSA-N. The full InChI is InChI=1S/C28H27Cl2N7O3/c29-22-5-2-6-23(30)24(22)25-21(26(40-34-25)15-7-8-15)14-39-20-12-18-9-10-19(13-20)37(18)28(38)31-17-4-1-3-16(11-17)27-32-35-36-33-27/h1-6,11,15,18-20H,7-10,12-14H2,(H,31,38)(H,32,33,35,36)/t18-,19?,20?/m0/s1.

What are the key properties of (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 580.48 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 134528705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).