ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide

C46H48N4O9 — CID 160940058

IUPACethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide
SMILESCCOC(=O)C1CC1c1ccccc1OC.CCOC(=O)C=Cc1ccccc1OC.COc1ccccc1C1CC1C(=O)Nc1cc2c3c(c[nH]c3c1)C=NNC2=O
InChIInChI=1S/C21H18N4O3.C13H16O3.C12H14O3/c1-28-18-5-3-2-4-13(18)14-8-15(14)20(26)24-12-6-16-19-11(9-22-17(19)7-12)10-23-25-21(16)27;1-3-16-13(14)11-8-10(11)9-6-4-5-7-12(9)15-2;1-3-15-12(13)9-8-10-6-4-5-7-11(10)14-2/h2-7,9-10,14-15,22H,8H2,1H3,(H,24,26)(H,25,27);4-7,10-11H,3,8H2,1-2H3;4-9H,3H2,1-2H3
InChIKeySUJUTDHGBXRYRZ-UHFFFAOYSA-N
MW800.91 g/mol
LogP7.63
Rot. Bonds12

About ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide

ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide (PubChem CID 160940058) has the molecular formula C46H48N4O9 and a molecular weight of 800.91 g/mol. Its IUPAC name is ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nameethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide
PubChem CID160940058
Molecular FormulaC46H48N4O9
Molecular Weight800.91 g/mol
Exact Mass800.34
IUPAC Nameethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide
SMILESCCOC(=O)C1CC1c1ccccc1OC.CCOC(=O)C=Cc1ccccc1OC.COc1ccccc1C1CC1C(=O)Nc1cc2c3c(c[nH]c3c1)C=NNC2=O
InChIInChI=1S/C21H18N4O3.C13H16O3.C12H14O3/c1-28-18-5-3-2-4-13(18)14-8-15(14)20(26)24-12-6-16-19-11(9-22-17(19)7-12)10-23-25-21(16)27;1-3-16-13(14)11-8-10(11)9-6-4-5-7-12(9)15-2;1-3-15-12(13)9-8-10-6-4-5-7-11(10)14-2/h2-7,9-10,14-15,22H,8H2,1H3,(H,24,26)(H,25,27);4-7,10-11H,3,8H2,1-2H3;4-9H,3H2,1-2H3
InChIKeySUJUTDHGBXRYRZ-UHFFFAOYSA-N
XLogP7.63
TPSA166.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide?
The IUPAC name of ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide (CID 160940058) is ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide?
The canonical SMILES for ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide is CCOC(=O)C1CC1c1ccccc1OC.CCOC(=O)C=Cc1ccccc1OC.COc1ccccc1C1CC1C(=O)Nc1cc2c3c(c[nH]c3c1)C=NNC2=O.
What is the InChIKey of ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide?
The InChIKey is SUJUTDHGBXRYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3.C13H16O3.C12H14O3/c1-28-18-5-3-2-4-13(18)14-8-15(14)20(26)24-12-6-16-19-11(9-22-17(19)7-12)10-23-25-21(16)27;1-3-16-13(14)11-8-10(11)9-6-4-5-7-12(9)15-2;1-3-15-12(13)9-8-10-6-4-5-7-11(10)14-2/h2-7,9-10,14-15,22H,8H2,1H3,(H,24,26)(H,25,27);4-7,10-11H,3,8H2,1-2H3;4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide?
ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide has a molecular weight of 800.91 g/mol, XLogP of 7.63, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxyphenyl)cyclopropane-1-carboxylate;ethyl 3-(2-methoxyphenyl)prop-2-enoate;2-(2-methoxyphenyl)-N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 160940058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).