ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate

C26H30ClN3O2 — CID 10906496

IUPACethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2c3ncccc3CCc3cc(Cl)c4c(c(C)cn4C)c32)CC1
InChIInChI=1S/C26H30ClN3O2/c1-4-32-26(31)30-12-9-17(10-13-30)23-22-19(8-7-18-6-5-11-28-24(18)23)14-20(27)25-21(22)16(2)15-29(25)3/h5-6,11,14-15,17,23H,4,7-10,12-13H2,1-3H3
InChIKeyPNQCRQPHKOXBDC-UHFFFAOYSA-N
MW452.00 g/mol
LogP5.63
Rot. Bonds2

About ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate

ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate (PubChem CID 10906496) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate
PubChem CID10906496
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Nameethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2c3ncccc3CCc3cc(Cl)c4c(c(C)cn4C)c32)CC1
InChIInChI=1S/C26H30ClN3O2/c1-4-32-26(31)30-12-9-17(10-13-30)23-22-19(8-7-18-6-5-11-28-24(18)23)14-20(27)25-21(22)16(2)15-29(25)3/h5-6,11,14-15,17,23H,4,7-10,12-13H2,1-3H3
InChIKeyPNQCRQPHKOXBDC-UHFFFAOYSA-N
XLogP5.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
CID 10994871
ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
CID 10500896
ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
CID 14885603
tert-butyl 4-[1-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 71033303
13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 14340294
ethyl 4-(2-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate
CID 59047091
ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate
CID 22965941
methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate
CID 142252128
CID 89157201
CID 89157201
ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)propanoate
CID 102773602
ethyl 4-[2-(quinolin-8-ylamino)acetyl]piperazine-1-carboxylate
CID 109003913
tert-butyl 4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 10697405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate (CID 10906496) is ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(C2c3ncccc3CCc3cc(Cl)c4c(c(C)cn4C)c32)CC1.
What is the InChIKey of ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate?
The InChIKey is PNQCRQPHKOXBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-4-32-26(31)30-12-9-17(10-13-30)23-22-19(8-7-18-6-5-11-28-24(18)23)14-20(27)25-21(22)16(2)15-29(25)3/h5-6,11,14-15,17,23H,4,7-10,12-13H2,1-3H3.
What are the key properties of ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate?
ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate has a molecular weight of 452.00 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 10906496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).