4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate

C47H66N6O4 — CID 165017237

IUPAC4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCN1CCC(Oc2cc(CC3CC4(CCN(C(=O)OC(C)(C)C)C4)C3)ccc2C#N)CC1.CN1CCC(Oc2cc(CC3CC4(CCNC4)C3)ccc2C#N)CC1
InChIInChI=1S/C26H37N3O3.C21H29N3O/c1-25(2,3)32-24(30)29-12-9-26(18-29)15-20(16-26)13-19-5-6-21(17-27)23(14-19)31-22-7-10-28(4)11-8-22;1-24-8-4-19(5-9-24)25-20-11-16(2-3-18(20)14-22)10-17-12-21(13-17)6-7-23-15-21/h5-6,14,20,22H,7-13,15-16,18H2,1-4H3;2-3,11,17,19,23H,4-10,12-13,15H2,1H3
InChIKeyKPQQBXDWYVVVER-UHFFFAOYSA-N
MW779.08 g/mol
LogP7.57
Rot. Bonds8

About 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate

4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 165017237) has the molecular formula C47H66N6O4 and a molecular weight of 779.08 g/mol. Its IUPAC name is 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Name4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID165017237
Molecular FormulaC47H66N6O4
Molecular Weight779.08 g/mol
Exact Mass778.51
IUPAC Name4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCN1CCC(Oc2cc(CC3CC4(CCN(C(=O)OC(C)(C)C)C4)C3)ccc2C#N)CC1.CN1CCC(Oc2cc(CC3CC4(CCNC4)C3)ccc2C#N)CC1
InChIInChI=1S/C26H37N3O3.C21H29N3O/c1-25(2,3)32-24(30)29-12-9-26(18-29)15-20(16-26)13-19-5-6-21(17-27)23(14-19)31-22-7-10-28(4)11-8-22;1-24-8-4-19(5-9-24)25-20-11-16(2-3-18(20)14-22)10-17-12-21(13-17)6-7-23-15-21/h5-6,14,20,22H,7-13,15-16,18H2,1-4H3;2-3,11,17,19,23H,4-10,12-13,15H2,1H3
InChIKeyKPQQBXDWYVVVER-UHFFFAOYSA-N
XLogP7.57
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.08
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile
CID 165042913
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 165069048
tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate
CID 153426279
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl 8-cyano-2-azaspiro[4.4]nonane-2-carboxylate
CID 127263616
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl 2-(2-amino-5-ethylanilino)-6-azaspiro[3.4]octane-6-carboxylate
CID 159868341
tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272369
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126

Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate (CID 165017237) is 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate is CN1CCC(Oc2cc(CC3CC4(CCN(C(=O)OC(C)(C)C)C4)C3)ccc2C#N)CC1.CN1CCC(Oc2cc(CC3CC4(CCNC4)C3)ccc2C#N)CC1.
What is the InChIKey of 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is KPQQBXDWYVVVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3.C21H29N3O/c1-25(2,3)32-24(30)29-12-9-26(18-29)15-20(16-26)13-19-5-6-21(17-27)23(14-19)31-22-7-10-28(4)11-8-22;1-24-8-4-19(5-9-24)25-20-11-16(2-3-18(20)14-22)10-17-12-21(13-17)6-7-23-15-21/h5-6,14,20,22H,7-13,15-16,18H2,1-4H3;2-3,11,17,19,23H,4-10,12-13,15H2,1H3.
What are the key properties of 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate?
4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 779.08 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 165017237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).