N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide

C38H36N6O4 — CID 44581205

IUPACN-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide
SMILESCCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)Cn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC1
InChIInChI=1S/C38H36N6O4/c1-3-42-17-19-43(20-18-42)36(46)27(21-23-11-5-4-6-12-23)39-29(45)22-44-28-16-10-8-14-25(28)31-33-32(37(47)41(2)38(33)48)30-24-13-7-9-15-26(24)40-34(30)35(31)44/h4-16,27,40H,3,17-22H2,1-2H3,(H,39,45)
InChIKeyYWFWJRSLGATFCD-UHFFFAOYSA-N
MW640.74 g/mol
LogP4.55
Rot. Bonds7

About N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide

N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide (PubChem CID 44581205) has the molecular formula C38H36N6O4 and a molecular weight of 640.74 g/mol. Its IUPAC name is N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide
PubChem CID44581205
Molecular FormulaC38H36N6O4
Molecular Weight640.74 g/mol
Exact Mass640.28
IUPAC NameN-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide
SMILESCCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)Cn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC1
InChIInChI=1S/C38H36N6O4/c1-3-42-17-19-43(20-18-42)36(46)27(21-23-11-5-4-6-12-23)39-29(45)22-44-28-16-10-8-14-25(28)31-33-32(37(47)41(2)38(33)48)30-24-13-7-9-15-26(24)40-34(30)35(31)44/h4-16,27,40H,3,17-22H2,1-2H3,(H,39,45)
InChIKeyYWFWJRSLGATFCD-UHFFFAOYSA-N
XLogP4.55
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.74
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide?
The IUPAC name of N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide (CID 44581205) is N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide.
What is the SMILES notation for N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide?
The canonical SMILES for N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide is CCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)Cn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC1.
What is the InChIKey of N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide?
The InChIKey is YWFWJRSLGATFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O4/c1-3-42-17-19-43(20-18-42)36(46)27(21-23-11-5-4-6-12-23)39-29(45)22-44-28-16-10-8-14-25(28)31-33-32(37(47)41(2)38(33)48)30-24-13-7-9-15-26(24)40-34(30)35(31)44/h4-16,27,40H,3,17-22H2,1-2H3,(H,39,45).
What are the key properties of N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide?
N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide has a molecular weight of 640.74 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetamide is sourced from PubChem (CID 44581205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).