ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

C27H31ClN2O4 — CID 10288888

IUPACethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CCC1=Cc2cccnc2C(C2CCN(C(=O)OCC)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C27H31ClN2O4/c1-3-33-24(31)10-7-19-16-20-6-5-13-29-26(20)25(22-9-8-21(28)17-23(19)22)18-11-14-30(15-12-18)27(32)34-4-2/h5-6,8-9,13,16-18,25H,3-4,7,10-12,14-15H2,1-2H3
InChIKeyDPVHMDXHGIJACC-UHFFFAOYSA-N
MW483.01 g/mol
LogP5.93
Rot. Bonds6

About ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (PubChem CID 10288888) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
PubChem CID10288888
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Nameethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CCC1=Cc2cccnc2C(C2CCN(C(=O)OCC)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C27H31ClN2O4/c1-3-33-24(31)10-7-19-16-20-6-5-13-29-26(20)25(22-9-8-21(28)17-23(19)22)18-11-14-30(15-12-18)27(32)34-4-2/h5-6,8-9,13,16-18,25H,3-4,7,10-12,14-15H2,1-2H3
InChIKeyDPVHMDXHGIJACC-UHFFFAOYSA-N
XLogP5.93
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 10288888) is ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is CCOC(=O)CCC1=Cc2cccnc2C(C2CCN(C(=O)OCC)CC2)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The InChIKey is DPVHMDXHGIJACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-3-33-24(31)10-7-19-16-20-6-5-13-29-26(20)25(22-9-8-21(28)17-23(19)22)18-11-14-30(15-12-18)27(32)34-4-2/h5-6,8-9,13,16-18,25H,3-4,7,10-12,14-15H2,1-2H3.
What are the key properties of ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate has a molecular weight of 483.01 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[13-chloro-10-(3-ethoxy-3-oxopropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10288888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).