(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C20H26ClN5O2 — CID 176677513

IUPAC(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC[C@@H](OC)[C@]12C[C@@H](C)C[C@H](C1)N2C(=O)Nc1ccc(Cl)c(-n2nccn2)c1
InChIInChI=1S/C20H26ClN5O2/c1-4-18(28-3)20-11-13(2)9-15(12-20)25(20)19(27)24-14-5-6-16(21)17(10-14)26-22-7-8-23-26/h5-8,10,13,15,18H,4,9,11-12H2,1-3H3,(H,24,27)/t13-,15+,18+,20-/m0/s1
InChIKeyUYBPNHWCMDQNNC-FSPMTTQMSA-N
MW403.91 g/mol
LogP4.12
Rot. Bonds5

About (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176677513) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176677513
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC[C@@H](OC)[C@]12C[C@@H](C)C[C@H](C1)N2C(=O)Nc1ccc(Cl)c(-n2nccn2)c1
InChIInChI=1S/C20H26ClN5O2/c1-4-18(28-3)20-11-13(2)9-15(12-20)25(20)19(27)24-14-5-6-16(21)17(10-14)26-22-7-8-23-26/h5-8,10,13,15,18H,4,9,11-12H2,1-3H3,(H,24,27)/t13-,15+,18+,20-/m0/s1
InChIKeyUYBPNHWCMDQNNC-FSPMTTQMSA-N
XLogP4.12
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176677513) is (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is CC[C@@H](OC)[C@]12C[C@@H](C)C[C@H](C1)N2C(=O)Nc1ccc(Cl)c(-n2nccn2)c1.
What is the InChIKey of (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is UYBPNHWCMDQNNC-FSPMTTQMSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-4-18(28-3)20-11-13(2)9-15(12-20)25(20)19(27)24-14-5-6-16(21)17(10-14)26-22-7-8-23-26/h5-8,10,13,15,18H,4,9,11-12H2,1-3H3,(H,24,27)/t13-,15+,18+,20-/m0/s1.
What are the key properties of (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-1-[(1R)-1-methoxypropyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176677513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).