2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

C31H41N7O — CID 170613261

IUPAC2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESOc1ccccc1-c1cc2c3c([nH]c2nn1)CCN(C1CCC(N2CCN(C4CC5(CNC5)C4)CC2)CC1)C3
InChIInChI=1S/C31H41N7O/c39-29-4-2-1-3-24(29)28-15-25-26-18-38(10-9-27(26)33-30(25)35-34-28)22-7-5-21(6-8-22)36-11-13-37(14-12-36)23-16-31(17-23)19-32-20-31/h1-4,15,21-23,32,39H,5-14,16-20H2,(H,33,35)
InChIKeyDDSJMLOHPNYODT-UHFFFAOYSA-N
MW527.72 g/mol
LogP3.37
Rot. Bonds4

About 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (PubChem CID 170613261) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.

Molecular Properties

Compound Name2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
PubChem CID170613261
Molecular FormulaC31H41N7O
Molecular Weight527.72 g/mol
Exact Mass527.34
IUPAC Name2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESOc1ccccc1-c1cc2c3c([nH]c2nn1)CCN(C1CCC(N2CCN(C4CC5(CNC5)C4)CC2)CC1)C3
InChIInChI=1S/C31H41N7O/c39-29-4-2-1-3-24(29)28-15-25-26-18-38(10-9-27(26)33-30(25)35-34-28)22-7-5-21(6-8-22)36-11-13-37(14-12-36)23-16-31(17-23)19-32-20-31/h1-4,15,21-23,32,39H,5-14,16-20H2,(H,33,35)
InChIKeyDDSJMLOHPNYODT-UHFFFAOYSA-N
XLogP3.37
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.72
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The IUPAC name of 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (CID 170613261) is 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.
What is the SMILES notation for 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The canonical SMILES for 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is Oc1ccccc1-c1cc2c3c([nH]c2nn1)CCN(C1CCC(N2CCN(C4CC5(CNC5)C4)CC2)CC1)C3.
What is the InChIKey of 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The InChIKey is DDSJMLOHPNYODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O/c39-29-4-2-1-3-24(29)28-15-25-26-18-38(10-9-27(26)33-30(25)35-34-28)22-7-5-21(6-8-22)36-11-13-37(14-12-36)23-16-31(17-23)19-32-20-31/h1-4,15,21-23,32,39H,5-14,16-20H2,(H,33,35).
What are the key properties of 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol has a molecular weight of 527.72 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is sourced from PubChem (CID 170613261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).