4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine

C25H29N7O — CID 146174451

IUPAC4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine
SMILESCc1nnc2n1C1C=C(c3cn(CCN4CCOCC4)cn3)N(Cc3ccccc3)C1C=C2
InChIInChI=1S/C25H29N7O/c1-19-27-28-25-8-7-22-24(32(19)25)15-23(31(22)16-20-5-3-2-4-6-20)21-17-30(18-26-21)10-9-29-11-13-33-14-12-29/h2-8,15,17-18,22,24H,9-14,16H2,1H3
InChIKeyVZEAYSZKQRHDMZ-UHFFFAOYSA-N
MW443.56 g/mol
LogP2.61
Rot. Bonds6

About 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine

4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine (PubChem CID 146174451) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine
PubChem CID146174451
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine
SMILESCc1nnc2n1C1C=C(c3cn(CCN4CCOCC4)cn3)N(Cc3ccccc3)C1C=C2
InChIInChI=1S/C25H29N7O/c1-19-27-28-25-8-7-22-24(32(19)25)15-23(31(22)16-20-5-3-2-4-6-20)21-17-30(18-26-21)10-9-29-11-13-33-14-12-29/h2-8,15,17-18,22,24H,9-14,16H2,1H3
InChIKeyVZEAYSZKQRHDMZ-UHFFFAOYSA-N
XLogP2.61
TPSA64.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine (CID 146174451) is 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine is Cc1nnc2n1C1C=C(c3cn(CCN4CCOCC4)cn3)N(Cc3ccccc3)C1C=C2.
What is the InChIKey of 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine?
The InChIKey is VZEAYSZKQRHDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-19-27-28-25-8-7-22-24(32(19)25)15-23(31(22)16-20-5-3-2-4-6-20)21-17-30(18-26-21)10-9-29-11-13-33-14-12-29/h2-8,15,17-18,22,24H,9-14,16H2,1H3.
What are the key properties of 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine?
4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine has a molecular weight of 443.56 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 146174451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).