N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

C52H60N4O7 — CID 72947692

IUPACN-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(CC(C)N(Cc4ccccc4)CC(O)c4ccc(OCc5ccccc5)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C52H60N4O7/c1-37(55(33-39-14-6-4-7-15-39)34-47(58)41-22-26-48(46(31-41)53-36-57)63-35-40-16-8-5-9-17-40)30-38-20-24-43(25-21-38)62-29-13-12-28-56-52(59)45-19-11-10-18-44(45)51(54-56)42-23-27-49(60-2)50(32-42)61-3/h4-9,14-17,20-27,31-32,36-37,44-45,47,58H,10-13,18-19,28-30,33-35H2,1-3H3,(H,53,57)
InChIKeyMJXSVYGLSZASRI-UHFFFAOYSA-N
MW853.07 g/mol
LogP9.23
Rot. Bonds22

About N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide (PubChem CID 72947692) has the molecular formula C52H60N4O7 and a molecular weight of 853.07 g/mol. Its IUPAC name is N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
PubChem CID72947692
Molecular FormulaC52H60N4O7
Molecular Weight853.07 g/mol
Exact Mass852.45
IUPAC NameN-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(CC(C)N(Cc4ccccc4)CC(O)c4ccc(OCc5ccccc5)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C52H60N4O7/c1-37(55(33-39-14-6-4-7-15-39)34-47(58)41-22-26-48(46(31-41)53-36-57)63-35-40-16-8-5-9-17-40)30-38-20-24-43(25-21-38)62-29-13-12-28-56-52(59)45-19-11-10-18-44(45)51(54-56)42-23-27-49(60-2)50(32-42)61-3/h4-9,14-17,20-27,31-32,36-37,44-45,47,58H,10-13,18-19,28-30,33-35H2,1-3H3,(H,53,57)
InChIKeyMJXSVYGLSZASRI-UHFFFAOYSA-N
XLogP9.23
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.07
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
The IUPAC name of N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide (CID 72947692) is N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide.
What is the SMILES notation for N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
The canonical SMILES for N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide is COc1ccc(C2=NN(CCCCOc3ccc(CC(C)N(Cc4ccccc4)CC(O)c4ccc(OCc5ccccc5)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
The InChIKey is MJXSVYGLSZASRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N4O7/c1-37(55(33-39-14-6-4-7-15-39)34-47(58)41-22-26-48(46(31-41)53-36-57)63-35-40-16-8-5-9-17-40)30-38-20-24-43(25-21-38)62-29-13-12-28-56-52(59)45-19-11-10-18-44(45)51(54-56)42-23-27-49(60-2)50(32-42)61-3/h4-9,14-17,20-27,31-32,36-37,44-45,47,58H,10-13,18-19,28-30,33-35H2,1-3H3,(H,53,57).
What are the key properties of N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide?
N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide has a molecular weight of 853.07 g/mol, XLogP of 9.23, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[benzyl-[1-[4-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]butoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide is sourced from PubChem (CID 72947692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).