iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide

C31H32IN3O3 — CID 144667938

IUPACiodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide
SMILESCI.COc1ccc(N(C)C(=O)C2Cc3cccc(c3)C/C=C/c3[nH]c4ccccc4c3CC(=O)N2)cc1
InChIInChI=1S/C30H29N3O3.CH3I/c1-33(22-13-15-23(36-2)16-14-22)30(35)28-18-21-9-5-7-20(17-21)8-6-12-27-25(19-29(34)32-28)24-10-3-4-11-26(24)31-27;1-2/h3-7,9-17,28,31H,8,18-19H2,1-2H3,(H,32,34);1H3/b12-6+;
InChIKeyBKQRJWQRXQEQCQ-WXIWBVQFSA-N
MW621.52 g/mol
LogP5.73
Rot. Bonds3

About iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide

iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide (PubChem CID 144667938) has the molecular formula C31H32IN3O3 and a molecular weight of 621.52 g/mol. Its IUPAC name is iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide.

Molecular Properties

Compound Nameiodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide
PubChem CID144667938
Molecular FormulaC31H32IN3O3
Molecular Weight621.52 g/mol
Exact Mass621.15
IUPAC Nameiodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide
SMILESCI.COc1ccc(N(C)C(=O)C2Cc3cccc(c3)C/C=C/c3[nH]c4ccccc4c3CC(=O)N2)cc1
InChIInChI=1S/C30H29N3O3.CH3I/c1-33(22-13-15-23(36-2)16-14-22)30(35)28-18-21-9-5-7-20(17-21)8-6-12-27-25(19-29(34)32-28)24-10-3-4-11-26(24)31-27;1-2/h3-7,9-17,28,31H,8,18-19H2,1-2H3,(H,32,34);1H3/b12-6+;
InChIKeyBKQRJWQRXQEQCQ-WXIWBVQFSA-N
XLogP5.73
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide?
The IUPAC name of iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide (CID 144667938) is iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide.
What is the SMILES notation for iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide?
The canonical SMILES for iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide is CI.COc1ccc(N(C)C(=O)C2Cc3cccc(c3)C/C=C/c3[nH]c4ccccc4c3CC(=O)N2)cc1.
What is the InChIKey of iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide?
The InChIKey is BKQRJWQRXQEQCQ-WXIWBVQFSA-N. The full InChI is InChI=1S/C30H29N3O3.CH3I/c1-33(22-13-15-23(36-2)16-14-22)30(35)28-18-21-9-5-7-20(17-21)8-6-12-27-25(19-29(34)32-28)24-10-3-4-11-26(24)31-27;1-2/h3-7,9-17,28,31H,8,18-19H2,1-2H3,(H,32,34);1H3/b12-6+;.
What are the key properties of iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide?
iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide has a molecular weight of 621.52 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;(3Z)-N-(4-methoxyphenyl)-N-methyl-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),3,5(13),7,9,11,19,21-octaene-17-carboxamide is sourced from PubChem (CID 144667938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).