(2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide

C31H25N3O4 — CID 171592143

IUPAC(2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide
SMILESCN(C=O)C(=O)/C(=C\c1cc2c(o1)-n1c3ccccc3c3cccc(c31)C2(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C31H25N3O4/c1-31(2)24-14-9-13-22-21-12-7-8-15-26(21)34(27(22)24)30-25(31)17-20(38-30)16-23(29(37)33(3)18-35)28(36)32-19-10-5-4-6-11-19/h4-18H,1-3H3,(H,32,36)/b23-16-
InChIKeyJACVNKAXBIULGG-KQWNVCNZSA-N
MW503.56 g/mol
LogP5.65
Rot. Bonds5

About (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide

(2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide (PubChem CID 171592143) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide.

Molecular Properties

Compound Name(2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide
PubChem CID171592143
Molecular FormulaC31H25N3O4
Molecular Weight503.56 g/mol
Exact Mass503.18
IUPAC Name(2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide
SMILESCN(C=O)C(=O)/C(=C\c1cc2c(o1)-n1c3ccccc3c3cccc(c31)C2(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C31H25N3O4/c1-31(2)24-14-9-13-22-21-12-7-8-15-26(21)34(27(22)24)30-25(31)17-20(38-30)16-23(29(37)33(3)18-35)28(36)32-19-10-5-4-6-11-19/h4-18H,1-3H3,(H,32,36)/b23-16-
InChIKeyJACVNKAXBIULGG-KQWNVCNZSA-N
XLogP5.65
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide?
The IUPAC name of (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide (CID 171592143) is (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide.
What is the SMILES notation for (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide?
The canonical SMILES for (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide is CN(C=O)C(=O)/C(=C\c1cc2c(o1)-n1c3ccccc3c3cccc(c31)C2(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide?
The InChIKey is JACVNKAXBIULGG-KQWNVCNZSA-N. The full InChI is InChI=1S/C31H25N3O4/c1-31(2)24-14-9-13-22-21-12-7-8-15-26(21)34(27(22)24)30-25(31)17-20(38-30)16-23(29(37)33(3)18-35)28(36)32-19-10-5-4-6-11-19/h4-18H,1-3H3,(H,32,36)/b23-16-.
What are the key properties of (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide?
(2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide has a molecular weight of 503.56 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide is sourced from PubChem (CID 171592143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).