cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate

C27H37N5O5S — CID 178145018

IUPACcyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
SMILESCn1c(C2CCN(S(C)(=O)=O)C(C)(C)C2)nc2c1C1(CCN(C(=O)OCC3CC3)CC1)Oc1cccnc1-2
InChIInChI=1S/C27H37N5O5S/c1-26(2)16-19(9-13-32(26)38(4,34)35)24-29-22-21-20(6-5-12-28-21)37-27(23(22)30(24)3)10-14-31(15-11-27)25(33)36-17-18-7-8-18/h5-6,12,18-19H,7-11,13-17H2,1-4H3
InChIKeyVSZWPDYBTYPHIP-UHFFFAOYSA-N
MW543.69 g/mol
LogP3.63
Rot. Bonds4

About cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate

cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate (PubChem CID 178145018) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
PubChem CID178145018
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Namecyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
SMILESCn1c(C2CCN(S(C)(=O)=O)C(C)(C)C2)nc2c1C1(CCN(C(=O)OCC3CC3)CC1)Oc1cccnc1-2
InChIInChI=1S/C27H37N5O5S/c1-26(2)16-19(9-13-32(26)38(4,34)35)24-29-22-21-20(6-5-12-28-21)37-27(23(22)30(24)3)10-14-31(15-11-27)25(33)36-17-18-7-8-18/h5-6,12,18-19H,7-11,13-17H2,1-4H3
InChIKeyVSZWPDYBTYPHIP-UHFFFAOYSA-N
XLogP3.63
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

cyclopropylmethyl 4-[(4R)-1-acetyl-2,2-dimethylpiperidin-4-yl]-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
CID 178145463
cyclopropylmethyl 2-[(4R)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145422
cyclopropylmethyl 2-(2,2-dimethylpiperidin-4-yl)-3-(trideuteriomethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178144997
cyclopropylmethyl 2-(2,2-dimethylthiomorpholin-4-yl)-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145064
ethyl 2-[(8R)-5-azaspiro[3.5]nonan-8-yl]-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145234
cyclopropylmethyl 3,7-dimethyl-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]spiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145328
methyl 2-[(4R)-2,2-dimethylpiperidin-4-yl]-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145316
cyclopropylmethyl spiro[3H-chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145386
tert-butyl 2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-8-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145251
ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145087
ethyl 2-(2,2-dimethylpiperidin-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
CID 178145171
cyclopropylmethyl 11-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
CID 178145220

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate (CID 178145018) is cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate is Cn1c(C2CCN(S(C)(=O)=O)C(C)(C)C2)nc2c1C1(CCN(C(=O)OCC3CC3)CC1)Oc1cccnc1-2.
What is the InChIKey of cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
The InChIKey is VSZWPDYBTYPHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-26(2)16-19(9-13-32(26)38(4,34)35)24-29-22-21-20(6-5-12-28-21)37-27(23(22)30(24)3)10-14-31(15-11-27)25(33)36-17-18-7-8-18/h5-6,12,18-19H,7-11,13-17H2,1-4H3.
What are the key properties of cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-5-methylspiro[8-oxa-3,5,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178145018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).