ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

C27H34N4O5 — CID 69011644

IUPACethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2OCc3cc(-c4ccc(C(=O)N5CCN(C)CC5)nc4)ccc3O2)CC1
InChIInChI=1S/C27H34N4O5/c1-3-34-27(33)31-10-8-19(9-11-31)26-35-18-22-16-20(5-7-24(22)36-26)21-4-6-23(28-17-21)25(32)30-14-12-29(2)13-15-30/h4-7,16-17,19,26H,3,8-15,18H2,1-2H3
InChIKeyNXVRIMVZEWIZQP-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.24
Rot. Bonds4

About ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (PubChem CID 69011644) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
PubChem CID69011644
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Nameethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2OCc3cc(-c4ccc(C(=O)N5CCN(C)CC5)nc4)ccc3O2)CC1
InChIInChI=1S/C27H34N4O5/c1-3-34-27(33)31-10-8-19(9-11-31)26-35-18-22-16-20(5-7-24(22)36-26)21-4-6-23(28-17-21)25(32)30-14-12-29(2)13-15-30/h4-7,16-17,19,26H,3,8-15,18H2,1-2H3
InChIKeyNXVRIMVZEWIZQP-UHFFFAOYSA-N
XLogP3.24
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (CID 69011644) is ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C2OCc3cc(-c4ccc(C(=O)N5CCN(C)CC5)nc4)ccc3O2)CC1.
What is the InChIKey of ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The InChIKey is NXVRIMVZEWIZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-3-34-27(33)31-10-8-19(9-11-31)26-35-18-22-16-20(5-7-24(22)36-26)21-4-6-23(28-17-21)25(32)30-14-12-29(2)13-15-30/h4-7,16-17,19,26H,3,8-15,18H2,1-2H3.
What are the key properties of ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69011644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).