4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine

C24H27N5O — CID 162655758

IUPAC4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine
SMILESc1ccc2c(c1)CCN1c3nc4ccccc4nc3N(CCN3CCOCC3)CC21
InChIInChI=1S/C24H27N5O/c1-2-6-19-18(5-1)9-10-29-22(19)17-28(12-11-27-13-15-30-16-14-27)23-24(29)26-21-8-4-3-7-20(21)25-23/h1-8,22H,9-17H2
InChIKeyIUCOSYNGSMZWEZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.89
Rot. Bonds3

About 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine

4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine (PubChem CID 162655758) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine
PubChem CID162655758
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine
SMILESc1ccc2c(c1)CCN1c3nc4ccccc4nc3N(CCN3CCOCC3)CC21
InChIInChI=1S/C24H27N5O/c1-2-6-19-18(5-1)9-10-29-22(19)17-28(12-11-27-13-15-30-16-14-27)23-24(29)26-21-8-4-3-7-20(21)25-23/h1-8,22H,9-17H2
InChIKeyIUCOSYNGSMZWEZ-UHFFFAOYSA-N
XLogP2.89
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine?
The IUPAC name of 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine (CID 162655758) is 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine?
The canonical SMILES for 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine is c1ccc2c(c1)CCN1c3nc4ccccc4nc3N(CCN3CCOCC3)CC21.
What is the InChIKey of 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine?
The InChIKey is IUCOSYNGSMZWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-2-6-19-18(5-1)9-10-29-22(19)17-28(12-11-27-13-15-30-16-14-27)23-24(29)26-21-8-4-3-7-20(21)25-23/h1-8,22H,9-17H2.
What are the key properties of 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine?
4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine has a molecular weight of 401.51 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethyl]morpholine is sourced from PubChem (CID 162655758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).