4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium

C22H28N5O+ — CID 7632059

IUPAC4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium
SMILESCc1nc2c(-c3ccccc3)c(C)nn2c2c1CCN2CC[NH+]1CCOCC1
InChIInChI=1S/C22H27N5O/c1-16-19-8-9-26(11-10-25-12-14-28-15-13-25)22(19)27-21(23-16)20(17(2)24-27)18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3/p+1
InChIKeyPOHYOIHSAQYODW-UHFFFAOYSA-O
MW378.50 g/mol
LogP1.29
Rot. Bonds4

About 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium

4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium (PubChem CID 7632059) has the molecular formula C22H28N5O+ and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium
PubChem CID7632059
Molecular FormulaC22H28N5O+
Molecular Weight378.50 g/mol
Exact Mass378.23
IUPAC Name4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium
SMILESCc1nc2c(-c3ccccc3)c(C)nn2c2c1CCN2CC[NH+]1CCOCC1
InChIInChI=1S/C22H27N5O/c1-16-19-8-9-26(11-10-25-12-14-28-15-13-25)22(19)27-21(23-16)20(17(2)24-27)18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3/p+1
InChIKeyPOHYOIHSAQYODW-UHFFFAOYSA-O
XLogP1.29
TPSA47.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium?
The IUPAC name of 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium (CID 7632059) is 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium.
What is the SMILES notation for 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium?
The canonical SMILES for 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium is Cc1nc2c(-c3ccccc3)c(C)nn2c2c1CCN2CC[NH+]1CCOCC1.
What is the InChIKey of 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium?
The InChIKey is POHYOIHSAQYODW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O/c1-16-19-8-9-26(11-10-25-12-14-28-15-13-25)22(19)27-21(23-16)20(17(2)24-27)18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3/p+1.
What are the key properties of 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium?
4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium has a molecular weight of 378.50 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,11-dimethyl-10-phenyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl]morpholin-4-ium is sourced from PubChem (CID 7632059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).