N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide

C41H39N3O — CID 174317698

IUPACN-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide
SMILESCN1CCN(c2ccc3c(ccc4c5c(ccc43)CC(c3ccc4ccccc4c3NC(=O)Cc3ccccc3)CC5)c2)CC1
InChIInChI=1S/C41H39N3O/c1-43-21-23-44(24-22-43)33-15-20-35-32(27-33)14-19-38-34-16-12-31(26-30(34)13-18-39(35)38)37-17-11-29-9-5-6-10-36(29)41(37)42-40(45)25-28-7-3-2-4-8-28/h2-11,13-15,17-20,27,31H,12,16,21-26H2,1H3,(H,42,45)
InChIKeyYSWWKOVDKUJOAJ-UHFFFAOYSA-N
MW589.78 g/mol
LogP8.35
Rot. Bonds5

About N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide

N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide (PubChem CID 174317698) has the molecular formula C41H39N3O and a molecular weight of 589.78 g/mol. Its IUPAC name is N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide
PubChem CID174317698
Molecular FormulaC41H39N3O
Molecular Weight589.78 g/mol
Exact Mass589.31
IUPAC NameN-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide
SMILESCN1CCN(c2ccc3c(ccc4c5c(ccc43)CC(c3ccc4ccccc4c3NC(=O)Cc3ccccc3)CC5)c2)CC1
InChIInChI=1S/C41H39N3O/c1-43-21-23-44(24-22-43)33-15-20-35-32(27-33)14-19-38-34-16-12-31(26-30(34)13-18-39(35)38)37-17-11-29-9-5-6-10-36(29)41(37)42-40(45)25-28-7-3-2-4-8-28/h2-11,13-15,17-20,27,31H,12,16,21-26H2,1H3,(H,42,45)
InChIKeyYSWWKOVDKUJOAJ-UHFFFAOYSA-N
XLogP8.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide?
The IUPAC name of N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide (CID 174317698) is N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide is CN1CCN(c2ccc3c(ccc4c5c(ccc43)CC(c3ccc4ccccc4c3NC(=O)Cc3ccccc3)CC5)c2)CC1.
What is the InChIKey of N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide?
The InChIKey is YSWWKOVDKUJOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O/c1-43-21-23-44(24-22-43)33-15-20-35-32(27-33)14-19-38-34-16-12-31(26-30(34)13-18-39(35)38)37-17-11-29-9-5-6-10-36(29)41(37)42-40(45)25-28-7-3-2-4-8-28/h2-11,13-15,17-20,27,31H,12,16,21-26H2,1H3,(H,42,45).
What are the key properties of N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide?
N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide has a molecular weight of 589.78 g/mol, XLogP of 8.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydrochrysen-2-yl]naphthalen-1-yl]-2-phenylacetamide is sourced from PubChem (CID 174317698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).