6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane

C36H53ClN4O — CID 171105088

IUPAC6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane
SMILESCC.CC.CCCCCC(C)CN1CCC(c2ccc3c(n2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1
InChIInChI=1S/C32H41ClN4O.2C2H6/c1-3-4-6-10-22(2)21-36-19-15-23(16-20-36)26-14-13-24-29(34-26)37-27-12-9-11-25(33)28(27)30(38)35-31(37)32(24)17-7-5-8-18-32;2*1-2/h9,11-14,22-23H,3-8,10,15-21H2,1-2H3;2*1-2H3
InChIKeyLNMLAASKRTXZSP-UHFFFAOYSA-N
MW593.30 g/mol
LogP9.45
Rot. Bonds7

About 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane

6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane (PubChem CID 171105088) has the molecular formula C36H53ClN4O and a molecular weight of 593.30 g/mol. Its IUPAC name is 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane.

Molecular Properties

Compound Name6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane
PubChem CID171105088
Molecular FormulaC36H53ClN4O
Molecular Weight593.30 g/mol
Exact Mass592.39
IUPAC Name6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane
SMILESCC.CC.CCCCCC(C)CN1CCC(c2ccc3c(n2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1
InChIInChI=1S/C32H41ClN4O.2C2H6/c1-3-4-6-10-22(2)21-36-19-15-23(16-20-36)26-14-13-24-29(34-26)37-27-12-9-11-25(33)28(27)30(38)35-31(37)32(24)17-7-5-8-18-32;2*1-2/h9,11-14,22-23H,3-8,10,15-21H2,1-2H3;2*1-2H3
InChIKeyLNMLAASKRTXZSP-UHFFFAOYSA-N
XLogP9.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.30
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane?
The IUPAC name of 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane (CID 171105088) is 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane.
What is the SMILES notation for 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane?
The canonical SMILES for 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane is CC.CC.CCCCCC(C)CN1CCC(c2ccc3c(n2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1.
What is the InChIKey of 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane?
The InChIKey is LNMLAASKRTXZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O.2C2H6/c1-3-4-6-10-22(2)21-36-19-15-23(16-20-36)26-14-13-24-29(34-26)37-27-12-9-11-25(33)28(27)30(38)35-31(37)32(24)17-7-5-8-18-32;2*1-2/h9,11-14,22-23H,3-8,10,15-21H2,1-2H3;2*1-2H3.
What are the key properties of 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane?
6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane has a molecular weight of 593.30 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane is sourced from PubChem (CID 171105088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).