2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

C27H35N7O2 — CID 142379949

IUPAC2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(CC(=O)N3CCC(N4CCOCC4)CC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C27H35N7O2/c28-9-5-19-1-3-21(4-2-19)34-24(31-23-18-30-27-22(26(23)34)6-10-29-27)17-25(35)33-11-7-20(8-12-33)32-13-15-36-16-14-32/h6,10,18-21H,1-5,7-8,11-17H2,(H,29,30)
InChIKeyJDRBWHJXQOIQSD-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.42
Rot. Bonds5

About 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 142379949) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
PubChem CID142379949
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(CC(=O)N3CCC(N4CCOCC4)CC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C27H35N7O2/c28-9-5-19-1-3-21(4-2-19)34-24(31-23-18-30-27-22(26(23)34)6-10-29-27)17-25(35)33-11-7-20(8-12-33)32-13-15-36-16-14-32/h6,10,18-21H,1-5,7-8,11-17H2,(H,29,30)
InChIKeyJDRBWHJXQOIQSD-UHFFFAOYSA-N
XLogP3.42
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 142379949) is 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is N#CCC1CCC(n2c(CC(=O)N3CCC(N4CCOCC4)CC3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is JDRBWHJXQOIQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c28-9-5-19-1-3-21(4-2-19)34-24(31-23-18-30-27-22(26(23)34)6-10-29-27)17-25(35)33-11-7-20(8-12-33)32-13-15-36-16-14-32/h6,10,18-21H,1-5,7-8,11-17H2,(H,29,30).
What are the key properties of 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 489.62 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 142379949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).