ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate

C24H26N2O2 — CID 1207854

IUPACethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)[C@H]3CCC1
InChIInChI=1S/C24H26N2O2/c1-2-28-24(27)18-11-12-21-20(15-18)19-9-6-10-22-23(19)26(21)14-13-25(22)16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,22H,2,6,9-10,13-14,16H2,1H3/t22-/m0/s1
InChIKeyUMHOVIQNVMSRPM-QFIPXVFZSA-N
MW374.48 g/mol
LogP4.71
Rot. Bonds4

About ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate

ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate (PubChem CID 1207854) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
PubChem CID1207854
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Nameethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)[C@H]3CCC1
InChIInChI=1S/C24H26N2O2/c1-2-28-24(27)18-11-12-21-20(15-18)19-9-6-10-22-23(19)26(21)14-13-25(22)16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,22H,2,6,9-10,13-14,16H2,1H3/t22-/m0/s1
InChIKeyUMHOVIQNVMSRPM-QFIPXVFZSA-N
XLogP4.71
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
CID 1378091
(5S)-4-benzyl-12-(cyclopenten-1-yl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1208271
1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol
CID 3319615
ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
CID 6935927
ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate
CID 4213779
4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 11836835
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenylpropan-2-ol
CID 7011186
methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
CID 139190432
methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
CID 139190431
12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 2882028
(5S)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350053

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate?
The IUPAC name of ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate (CID 1207854) is ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate.
What is the SMILES notation for ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate?
The canonical SMILES for ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate is CCOC(=O)c1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)[C@H]3CCC1.
What is the InChIKey of ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate?
The InChIKey is UMHOVIQNVMSRPM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-2-28-24(27)18-11-12-21-20(15-18)19-9-6-10-22-23(19)26(21)14-13-25(22)16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,22H,2,6,9-10,13-14,16H2,1H3/t22-/m0/s1.
What are the key properties of ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate?
ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate is sourced from PubChem (CID 1207854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).