ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate

C26H31N3O2 — CID 51347443

IUPACethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)CC(Cn1c2c(c3cc(C)ccc31)C1CCC(C2)N1C)c1ccncc1
InChIInChI=1S/C26H31N3O2/c1-4-31-25(30)14-19(18-9-11-27-12-10-18)16-29-22-7-5-17(2)13-21(22)26-23-8-6-20(28(23)3)15-24(26)29/h5,7,9-13,19-20,23H,4,6,8,14-16H2,1-3H3
InChIKeyPVKMTRLEOQPNEU-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.77
Rot. Bonds6

About ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate

ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate (PubChem CID 51347443) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate
PubChem CID51347443
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Nameethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)CC(Cn1c2c(c3cc(C)ccc31)C1CCC(C2)N1C)c1ccncc1
InChIInChI=1S/C26H31N3O2/c1-4-31-25(30)14-19(18-9-11-27-12-10-18)16-29-22-7-5-17(2)13-21(22)26-23-8-6-20(28(23)3)15-24(26)29/h5,7,9-13,19-20,23H,4,6,8,14-16H2,1-3H3
InChIKeyPVKMTRLEOQPNEU-UHFFFAOYSA-N
XLogP4.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate?
The IUPAC name of ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate (CID 51347443) is ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate.
What is the SMILES notation for ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate?
The canonical SMILES for ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate is CCOC(=O)CC(Cn1c2c(c3cc(C)ccc31)C1CCC(C2)N1C)c1ccncc1.
What is the InChIKey of ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate?
The InChIKey is PVKMTRLEOQPNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-4-31-25(30)14-19(18-9-11-27-12-10-18)16-29-22-7-5-17(2)13-21(22)26-23-8-6-20(28(23)3)15-24(26)29/h5,7,9-13,19-20,23H,4,6,8,14-16H2,1-3H3.
What are the key properties of ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate?
ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate has a molecular weight of 417.55 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 51347443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).