tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate

C26H34N2O3 — CID 142119256

IUPACtert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate
SMILESC=C/C=C\C1=C(C)C=C(CO)c2ccccc2C1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H34N2O3/c1-6-7-10-21-19(2)17-20(18-29)22-11-8-9-12-23(22)24(21)27-13-15-28(16-14-27)25(30)31-26(3,4)5/h6-12,17,24,29H,1,13-16,18H2,2-5H3/b10-7-
InChIKeyXAYJAVQECNYURA-YFHOEESVSA-N
MW422.57 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate (PubChem CID 142119256) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate
PubChem CID142119256
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nametert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate
SMILESC=C/C=C\C1=C(C)C=C(CO)c2ccccc2C1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H34N2O3/c1-6-7-10-21-19(2)17-20(18-29)22-11-8-9-12-23(22)24(21)27-13-15-28(16-14-27)25(30)31-26(3,4)5/h6-12,17,24,29H,1,13-16,18H2,2-5H3/b10-7-
InChIKeyXAYJAVQECNYURA-YFHOEESVSA-N
XLogP4.73
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate (CID 142119256) is tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate is C=C/C=C\C1=C(C)C=C(CO)c2ccccc2C1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate?
The InChIKey is XAYJAVQECNYURA-YFHOEESVSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-6-7-10-21-19(2)17-20(18-29)22-11-8-9-12-23(22)24(21)27-13-15-28(16-14-27)25(30)31-26(3,4)5/h6-12,17,24,29H,1,13-16,18H2,2-5H3/b10-7-.
What are the key properties of tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(1Z)-buta-1,3-dienyl]-9-(hydroxymethyl)-7-methyl-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142119256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).