5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide

C23H26ClN5O3 — CID 169137863

IUPAC5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide
SMILESC[C@H]1C[C@@]2(CCN1Cc1cn(Cc3ccc(C(N)=O)o3)nn1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C23H26ClN5O3/c1-15-11-23(20-10-17(24)3-2-16(20)6-9-31-23)7-8-28(15)12-18-13-29(27-26-18)14-19-4-5-21(32-19)22(25)30/h2-5,10,13,15H,6-9,11-12,14H2,1H3,(H2,25,30)/t15-,23+/m0/s1
InChIKeyIPZMDSOUZYROHB-NPMXOYFQSA-N
MW455.95 g/mol
LogP3.12
Rot. Bonds5

About 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide

5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide (PubChem CID 169137863) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide
PubChem CID169137863
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide
SMILESC[C@H]1C[C@@]2(CCN1Cc1cn(Cc3ccc(C(N)=O)o3)nn1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C23H26ClN5O3/c1-15-11-23(20-10-17(24)3-2-16(20)6-9-31-23)7-8-28(15)12-18-13-29(27-26-18)14-19-4-5-21(32-19)22(25)30/h2-5,10,13,15H,6-9,11-12,14H2,1H3,(H2,25,30)/t15-,23+/m0/s1
InChIKeyIPZMDSOUZYROHB-NPMXOYFQSA-N
XLogP3.12
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 169138432
1-[2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-3-ethylurea
CID 169138161
5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione
CID 176790750
(1R,2'S)-7-chloro-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 169138083
2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol
CID 169138418
(2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol
CID 170107553
(1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 176790760
(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139415
6-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-4-methylmorpholin-3-one
CID 170126699
(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-(1H-1,2,4-triazol-5-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140662
(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140109
(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126221

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide (CID 169137863) is 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide is C[C@H]1C[C@@]2(CCN1Cc1cn(Cc3ccc(C(N)=O)o3)nn1)OCCc1ccc(Cl)cc12.
What is the InChIKey of 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide?
The InChIKey is IPZMDSOUZYROHB-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-15-11-23(20-10-17(24)3-2-16(20)6-9-31-23)7-8-28(15)12-18-13-29(27-26-18)14-19-4-5-21(32-19)22(25)30/h2-5,10,13,15H,6-9,11-12,14H2,1H3,(H2,25,30)/t15-,23+/m0/s1.
What are the key properties of 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide?
5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 169137863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).