[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate

C27H31N5O3 — CID 56834970

IUPAC[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIInChI=1S/C27H31N5O3/c1-3-7-19(8-4-2)27(33)35-21-10-5-9-20(17-21)25-29-26(31-13-15-34-16-14-31)24-18-22-23(32(24)30-25)11-6-12-28-22/h5-6,9-12,17-19H,3-4,7-8,13-16H2,1-2H3
InChIKeyOBCVETCQKAEILS-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.90
Rot. Bonds8

About [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate

[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate (PubChem CID 56834970) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate.

Molecular Properties

Compound Name[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate
PubChem CID56834970
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIInChI=1S/C27H31N5O3/c1-3-7-19(8-4-2)27(33)35-21-10-5-9-20(17-21)25-29-26(31-13-15-34-16-14-31)24-18-22-23(32(24)30-25)11-6-12-28-22/h5-6,9-12,17-19H,3-4,7-8,13-16H2,1-2H3
InChIKeyOBCVETCQKAEILS-UHFFFAOYSA-N
XLogP4.90
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate?
The IUPAC name of [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate (CID 56834970) is [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate.
What is the SMILES notation for [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate?
The canonical SMILES for [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate is CCCC(CCC)C(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1.
What is the InChIKey of [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate?
The InChIKey is OBCVETCQKAEILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-3-7-19(8-4-2)27(33)35-21-10-5-9-20(17-21)25-29-26(31-13-15-34-16-14-31)24-18-22-23(32(24)30-25)11-6-12-28-22/h5-6,9-12,17-19H,3-4,7-8,13-16H2,1-2H3.
What are the key properties of [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate?
[3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate has a molecular weight of 473.58 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(10-morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate is sourced from PubChem (CID 56834970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).