tert-butyl 4-[13-chloro-9-(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

C29H35ClN2O4 — CID 59677456

IUPACtert-butyl 4-[13-chloro-9-(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=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
InChIInChI=1S/C29H35ClN2O4/c1-5-35-25(33)11-8-20-17-21-18-22(30)9-10-23(21)26(27-24(20)7-6-14-31-27)19-12-15-32(16-13-19)28(34)36-29(2,3)4/h6-7,9-10,14,17-19,26H,5,8,11-13,15-16H2,1-4H3
InChIKeyPUCDRJHSHCQOEB-UHFFFAOYSA-N
MW511.06 g/mol
LogP6.71
Rot. Bonds5

About tert-butyl 4-[13-chloro-9-(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

tert-butyl 4-[13-chloro-9-(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 59677456) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-9-(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 Nametert-butyl 4-[13-chloro-9-(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 CID59677456
Molecular FormulaC29H35ClN2O4
Molecular Weight511.06 g/mol
Exact Mass510.23
IUPAC Nametert-butyl 4-[13-chloro-9-(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=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
InChIInChI=1S/C29H35ClN2O4/c1-5-35-25(33)11-8-20-17-21-18-22(30)9-10-23(21)26(27-24(20)7-6-14-31-27)19-12-15-32(16-13-19)28(34)36-29(2,3)4/h6-7,9-10,14,17-19,26H,5,8,11-13,15-16H2,1-4H3
InChIKeyPUCDRJHSHCQOEB-UHFFFAOYSA-N
XLogP6.71
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.06
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[13-chloro-9-(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 tert-butyl 4-[13-chloro-9-(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 tert-butyl 4-[13-chloro-9-(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 59677456) is tert-butyl 4-[13-chloro-9-(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 tert-butyl 4-[13-chloro-9-(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 tert-butyl 4-[13-chloro-9-(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=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.
What is the InChIKey of tert-butyl 4-[13-chloro-9-(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 PUCDRJHSHCQOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O4/c1-5-35-25(33)11-8-20-17-21-18-22(30)9-10-23(21)26(27-24(20)7-6-14-31-27)19-12-15-32(16-13-19)28(34)36-29(2,3)4/h6-7,9-10,14,17-19,26H,5,8,11-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 4-[13-chloro-9-(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?
tert-butyl 4-[13-chloro-9-(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 511.06 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[13-chloro-9-(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 59677456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).