ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate

C26H40N4O2 — CID 45242888

IUPACethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C3CCN(c4ccc5c(c4)CCC5)CC3)C2)CC1
InChIInChI=1S/C26H40N4O2/c1-2-32-26(31)29-17-15-28(16-18-29)25-7-4-12-30(20-25)23-10-13-27(14-11-23)24-9-8-21-5-3-6-22(21)19-24/h8-9,19,23,25H,2-7,10-18,20H2,1H3
InChIKeyFTMWWCLVAOJTSB-UHFFFAOYSA-N
MW440.63 g/mol
LogP3.38
Rot. Bonds4

About ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45242888) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45242888
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Nameethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C3CCN(c4ccc5c(c4)CCC5)CC3)C2)CC1
InChIInChI=1S/C26H40N4O2/c1-2-32-26(31)29-17-15-28(16-18-29)25-7-4-12-30(20-25)23-10-13-27(14-11-23)24-9-8-21-5-3-6-22(21)19-24/h8-9,19,23,25H,2-7,10-18,20H2,1H3
InChIKeyFTMWWCLVAOJTSB-UHFFFAOYSA-N
XLogP3.38
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate (CID 45242888) is ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(C3CCN(c4ccc5c(c4)CCC5)CC3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is FTMWWCLVAOJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-2-32-26(31)29-17-15-28(16-18-29)25-7-4-12-30(20-25)23-10-13-27(14-11-23)24-9-8-21-5-3-6-22(21)19-24/h8-9,19,23,25H,2-7,10-18,20H2,1H3.
What are the key properties of ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 440.63 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45242888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).