4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine

C18H23N5O — CID 58395383

IUPAC4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine
SMILESc1cc2c(ncc3ncn(C4CCC(N5CCOCC5)CC4)c32)[nH]1
InChIInChI=1S/C18H23N5O/c1-3-14(4-2-13(1)22-7-9-24-10-8-22)23-12-21-16-11-20-18-15(17(16)23)5-6-19-18/h5-6,11-14H,1-4,7-10H2,(H,19,20)
InChIKeySCIMUCMVZURYLT-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.73
Rot. Bonds2

About 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine

4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine (PubChem CID 58395383) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine
PubChem CID58395383
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine
SMILESc1cc2c(ncc3ncn(C4CCC(N5CCOCC5)CC4)c32)[nH]1
InChIInChI=1S/C18H23N5O/c1-3-14(4-2-13(1)22-7-9-24-10-8-22)23-12-21-16-11-20-18-15(17(16)23)5-6-19-18/h5-6,11-14H,1-4,7-10H2,(H,19,20)
InChIKeySCIMUCMVZURYLT-UHFFFAOYSA-N
XLogP2.73
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine?
The IUPAC name of 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine (CID 58395383) is 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine?
The canonical SMILES for 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine is c1cc2c(ncc3ncn(C4CCC(N5CCOCC5)CC4)c32)[nH]1.
What is the InChIKey of 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine?
The InChIKey is SCIMUCMVZURYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-3-14(4-2-13(1)22-7-9-24-10-8-22)23-12-21-16-11-20-18-15(17(16)23)5-6-19-18/h5-6,11-14H,1-4,7-10H2,(H,19,20).
What are the key properties of 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine?
4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine has a molecular weight of 325.42 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine is sourced from PubChem (CID 58395383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).