ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

C29H40ClN3O4 — CID 118897783

About ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118897783) has the molecular formula C29H40ClN3O4 and a molecular weight of 530.11 g/mol. Its IUPAC name is ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 118897783
• Molecular Formula: C29H40ClN3O4
• Molecular Weight: 530.11 g/mol
• Exact Mass: 529.27
• IUPAC Name: ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1(C)CCN(C2=NOC3(C2)CN(Cc2cc(C4CC4)c(C4CC4)c(Cl)c2OCC)C3)CC1
• InChI: InChI=1S/C29H40ClN3O4/c1-4-35-26-21(14-22(19-6-7-19)24(25(26)30)20-8-9-20)16-32-17-29(18-32)15-23(31-37-29)33-12-10-28(3,11-13-33)27(34)36-5-2/h14,19-20H,4-13,15-18H2,1-3H3
• InChIKey: MNCAJHFKTXECAW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.11
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (CID 118897783) is ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(C2=NOC3(C2)CN(Cc2cc(C4CC4)c(C4CC4)c(Cl)c2OCC)C3)CC1.

What is the InChIKey of ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The InChIKey is MNCAJHFKTXECAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O4/c1-4-35-26-21(14-22(19-6-7-19)24(25(26)30)20-8-9-20)16-32-17-29(18-32)15-23(31-37-29)33-12-10-28(3,11-13-33)27(34)36-5-2/h14,19-20H,4-13,15-18H2,1-3H3.

What are the key properties of ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 530.11 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[(3-chloro-4,5-dicyclopropyl-2-ethoxyphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118897783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).