(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C24H33N5O3 — CID 162808969

IUPAC(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1
InChIInChI=1S/C24H33N5O3/c1-32-21-7-3-2-6-18(21)13-25-23(30)20-15-28-11-8-17(20)12-19(28)14-29-16-22(26-27-29)24(31)9-4-5-10-24/h2-3,6-7,16-17,19-20,31H,4-5,8-15H2,1H3,(H,25,30)/t17-,19+,20+/m0/s1
InChIKeyBRWNLAZCMASSRZ-DFQSSKMNSA-N
MW439.56 g/mol
LogP2.08
Rot. Bonds7

About (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 162808969) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID162808969
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1
InChIInChI=1S/C24H33N5O3/c1-32-21-7-3-2-6-18(21)13-25-23(30)20-15-28-11-8-17(20)12-19(28)14-29-16-22(26-27-29)24(31)9-4-5-10-24/h2-3,6-7,16-17,19-20,31H,4-5,8-15H2,1H3,(H,25,30)/t17-,19+,20+/m0/s1
InChIKeyBRWNLAZCMASSRZ-DFQSSKMNSA-N
XLogP2.08
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 162808969) is (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccccc1CNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1.
What is the InChIKey of (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is BRWNLAZCMASSRZ-DFQSSKMNSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-32-21-7-3-2-6-18(21)13-25-23(30)20-15-28-11-8-17(20)12-19(28)14-29-16-22(26-27-29)24(31)9-4-5-10-24/h2-3,6-7,16-17,19-20,31H,4-5,8-15H2,1H3,(H,25,30)/t17-,19+,20+/m0/s1.
What are the key properties of (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 162808969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).