methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate

C32H32N4O3 — CID 71681790

IUPACmethyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
SMILESCCCCCn1c(=O)c2ccccc2c2nc3n(CCCc4ccccc4)c4ccc(C(=O)OC)cc4n3c21
InChIInChI=1S/C32H32N4O3/c1-3-4-10-19-35-29-28(24-15-8-9-16-25(24)30(35)37)33-32-34(20-11-14-22-12-6-5-7-13-22)26-18-17-23(31(38)39-2)21-27(26)36(29)32/h5-9,12-13,15-18,21H,3-4,10-11,14,19-20H2,1-2H3
InChIKeyHZMXFMMQYIAYEE-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.37
Rot. Bonds9

About methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate

methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate (PubChem CID 71681790) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
PubChem CID71681790
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Namemethyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
SMILESCCCCCn1c(=O)c2ccccc2c2nc3n(CCCc4ccccc4)c4ccc(C(=O)OC)cc4n3c21
InChIInChI=1S/C32H32N4O3/c1-3-4-10-19-35-29-28(24-15-8-9-16-25(24)30(35)37)33-32-34(20-11-14-22-12-6-5-7-13-22)26-18-17-23(31(38)39-2)21-27(26)36(29)32/h5-9,12-13,15-18,21H,3-4,10-11,14,19-20H2,1-2H3
InChIKeyHZMXFMMQYIAYEE-UHFFFAOYSA-N
XLogP6.37
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate with MolForge

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Related Compounds

methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
CID 71681458
methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
CID 71682110
methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
CID 71681961
methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate
CID 101462869
methyl 4-butyl-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
CID 2858506
methyl 2-(3-phenylpropyl)indazole-6-carboxylate
CID 24953212
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(3-phenylpropyl)quinazoline-6-carboxamide
CID 10115305
methyl 4-[2-ethyl-4-oxo-3-(2-phenylethyl)quinazolin-8-yl]benzoate
CID 73292340
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 31432682
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216

Frequently Asked Questions

What is the IUPAC name of methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?
The IUPAC name of methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate (CID 71681790) is methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate.
What is the SMILES notation for methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?
The canonical SMILES for methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate is CCCCCn1c(=O)c2ccccc2c2nc3n(CCCc4ccccc4)c4ccc(C(=O)OC)cc4n3c21.
What is the InChIKey of methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?
The InChIKey is HZMXFMMQYIAYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-3-4-10-19-35-29-28(24-15-8-9-16-25(24)30(35)37)33-32-34(20-11-14-22-12-6-5-7-13-22)26-18-17-23(31(38)39-2)21-27(26)36(29)32/h5-9,12-13,15-18,21H,3-4,10-11,14,19-20H2,1-2H3.
What are the key properties of methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?
methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 19-oxo-20-pentyl-9-(3-phenylpropyl)-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate is sourced from PubChem (CID 71681790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).