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

C22H31ClN6O2 — CID 169138161

IUPAC1-[2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-3-ethylurea
SMILESCCNC(=O)NCCn1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2ccc(Cl)cc23)nn1
InChIInChI=1S/C22H31ClN6O2/c1-3-24-21(30)25-8-10-29-15-19(26-27-29)14-28-9-7-22(13-16(28)2)20-12-18(23)5-4-17(20)6-11-31-22/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3,(H2,24,25,30)/t16-,22+/m0/s1
InChIKeySTKNSNZTDCCXJD-KSFYIVLOSA-N
MW446.98 g/mol
LogP2.70
Rot. Bonds6

About 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

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 (PubChem CID 169138161) has the molecular formula C22H31ClN6O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-3-ethylurea
PubChem CID169138161
Molecular FormulaC22H31ClN6O2
Molecular Weight446.98 g/mol
Exact Mass446.22
IUPAC Name1-[2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-3-ethylurea
SMILESCCNC(=O)NCCn1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2ccc(Cl)cc23)nn1
InChIInChI=1S/C22H31ClN6O2/c1-3-24-21(30)25-8-10-29-15-19(26-27-29)14-28-9-7-22(13-16(28)2)20-12-18(23)5-4-17(20)6-11-31-22/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3,(H2,24,25,30)/t16-,22+/m0/s1
InChIKeySTKNSNZTDCCXJD-KSFYIVLOSA-N
XLogP2.70
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)NCCn1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2ccc(Cl)cc23)nn1.
What is the InChIKey of 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?
The InChIKey is STKNSNZTDCCXJD-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H31ClN6O2/c1-3-24-21(30)25-8-10-29-15-19(26-27-29)14-28-9-7-22(13-16(28)2)20-12-18(23)5-4-17(20)6-11-31-22/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3,(H2,24,25,30)/t16-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.98 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169138161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).