ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C27H34N4O3 — CID 70091164

IUPACethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2ccc(C(=O)Nc3ccc(C=NN4CCN(C)CC4)cc3)cc2C1
InChIInChI=1S/C27H34N4O3/c1-3-34-26(32)17-21-4-7-22-8-9-23(18-24(22)16-21)27(33)29-25-10-5-20(6-11-25)19-28-31-14-12-30(2)13-15-31/h5-6,8-11,18-19,21H,3-4,7,12-17H2,1-2H3,(H,29,33)
InChIKeyYDFQLPDVZNWREE-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.58
Rot. Bonds7

About ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70091164) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70091164
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Nameethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2ccc(C(=O)Nc3ccc(C=NN4CCN(C)CC4)cc3)cc2C1
InChIInChI=1S/C27H34N4O3/c1-3-34-26(32)17-21-4-7-22-8-9-23(18-24(22)16-21)27(33)29-25-10-5-20(6-11-25)19-28-31-14-12-30(2)13-15-31/h5-6,8-11,18-19,21H,3-4,7,12-17H2,1-2H3,(H,29,33)
InChIKeyYDFQLPDVZNWREE-UHFFFAOYSA-N
XLogP3.58
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70091164) is ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCOC(=O)CC1CCc2ccc(C(=O)Nc3ccc(C=NN4CCN(C)CC4)cc3)cc2C1.
What is the InChIKey of ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is YDFQLPDVZNWREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-3-34-26(32)17-21-4-7-22-8-9-23(18-24(22)16-21)27(33)29-25-10-5-20(6-11-25)19-28-31-14-12-30(2)13-15-31/h5-6,8-11,18-19,21H,3-4,7,12-17H2,1-2H3,(H,29,33).
What are the key properties of ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 462.59 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70091164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).