7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]

C25H28ClN3OS — CID 123904445

IUPAC7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]
SMILESCCC1C=C2N(C(C)=N1)c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC21CC1COC
InChIInChI=1S/C25H28ClN3OS/c1-6-20-11-21-25(12-18(25)13-30-5)28-23(17-7-9-19(26)10-8-17)22-14(2)15(3)31-24(22)29(21)16(4)27-20/h7-11,18,20H,6,12-13H2,1-5H3
InChIKeyIHBXWHVZUBWLJW-UHFFFAOYSA-N
MW454.04 g/mol
LogP6.18
Rot. Bonds4

About 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]

7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane] (PubChem CID 123904445) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane].

Molecular Properties

Compound Name7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]
PubChem CID123904445
Molecular FormulaC25H28ClN3OS
Molecular Weight454.04 g/mol
Exact Mass453.16
IUPAC Name7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]
SMILESCCC1C=C2N(C(C)=N1)c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC21CC1COC
InChIInChI=1S/C25H28ClN3OS/c1-6-20-11-21-25(12-18(25)13-30-5)28-23(17-7-9-19(26)10-8-17)22-14(2)15(3)31-24(22)29(21)16(4)27-20/h7-11,18,20H,6,12-13H2,1-5H3
InChIKeyIHBXWHVZUBWLJW-UHFFFAOYSA-N
XLogP6.18
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane] with MolForge

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Related Compounds

(2'R,9S)-7-(4-chlorophenyl)-2'-ethyl-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 90364369
(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 57405267
2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide
CID 118595660
7-(4-chlorophenyl)-9-(methoxymethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 177132425
(9R)-7-(4-chlorophenyl)-9-ethyl-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171650365
[7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol
CID 67951321
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethane-1,1-diol
CID 123715073
(Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid
CID 145256249
tert-butyl formate;7-(4-chlorophenyl)-9-ethyl-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145378078
6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane];(2'S,9R)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane];(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane];7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 158959865
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 19696132
7-(4-chlorophenyl)-N,4,5,9,13-pentamethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 57405434

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]?
The IUPAC name of 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane] (CID 123904445) is 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane].
What is the SMILES notation for 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]?
The canonical SMILES for 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane] is CCC1C=C2N(C(C)=N1)c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC21CC1COC.
What is the InChIKey of 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]?
The InChIKey is IHBXWHVZUBWLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3OS/c1-6-20-11-21-25(12-18(25)13-30-5)28-23(17-7-9-19(26)10-8-17)22-14(2)15(3)31-24(22)29(21)16(4)27-20/h7-11,18,20H,6,12-13H2,1-5H3.
What are the key properties of 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]?
7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane] has a molecular weight of 454.04 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane] is sourced from PubChem (CID 123904445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).