ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate

C17H28N4O2 — CID 50969318

IUPACethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2n[nH]c3c2CCCCC3)CC1
InChIInChI=1S/C17H28N4O2/c1-2-23-17(22)21-10-8-13(9-11-21)18-12-16-14-6-4-3-5-7-15(14)19-20-16/h13,18H,2-12H2,1H3,(H,19,20)
InChIKeyMZZMBCWNNFOMIK-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.39
Rot. Bonds4

About ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate

ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate (PubChem CID 50969318) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate
PubChem CID50969318
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nameethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2n[nH]c3c2CCCCC3)CC1
InChIInChI=1S/C17H28N4O2/c1-2-23-17(22)21-10-8-13(9-11-21)18-12-16-14-6-4-3-5-7-15(14)19-20-16/h13,18H,2-12H2,1H3,(H,19,20)
InChIKeyMZZMBCWNNFOMIK-UHFFFAOYSA-N
XLogP2.39
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate (CID 50969318) is ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2n[nH]c3c2CCCCC3)CC1.
What is the InChIKey of ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate?
The InChIKey is MZZMBCWNNFOMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-2-23-17(22)21-10-8-13(9-11-21)18-12-16-14-6-4-3-5-7-15(14)19-20-16/h13,18H,2-12H2,1H3,(H,19,20).
What are the key properties of ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate?
ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 50969318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).