(E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide

C29H34N6O2 — CID 176723311

IUPAC(E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COC/C=C\CN(C)C2
InChIInChI=1S/C29H34N6O2/c1-34(2)13-7-10-28(36)31-25-17-23-18-26(19-25)32-29-30-12-11-27(33-29)24-9-6-8-22(16-24)21-37-15-5-4-14-35(3)20-23/h4-12,16-19H,13-15,20-21H2,1-3H3,(H,31,36)(H,30,32,33)/b5-4-,10-7+
InChIKeyXWBJOMAEMCVEOU-DOIONKORSA-N
MW498.63 g/mol
LogP4.46
Rot. Bonds4

About (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide (PubChem CID 176723311) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide
PubChem CID176723311
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name(E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COC/C=C\CN(C)C2
InChIInChI=1S/C29H34N6O2/c1-34(2)13-7-10-28(36)31-25-17-23-18-26(19-25)32-29-30-12-11-27(33-29)24-9-6-8-22(16-24)21-37-15-5-4-14-35(3)20-23/h4-12,16-19H,13-15,20-21H2,1-3H3,(H,31,36)(H,30,32,33)/b5-4-,10-7+
InChIKeyXWBJOMAEMCVEOU-DOIONKORSA-N
XLogP4.46
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide (CID 176723311) is (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COC/C=C\CN(C)C2.
What is the InChIKey of (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide?
The InChIKey is XWBJOMAEMCVEOU-DOIONKORSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-34(2)13-7-10-28(36)31-25-17-23-18-26(19-25)32-29-30-12-11-27(33-29)24-9-6-8-22(16-24)21-37-15-5-4-14-35(3)20-23/h4-12,16-19H,13-15,20-21H2,1-3H3,(H,31,36)(H,30,32,33)/b5-4-,10-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide has a molecular weight of 498.63 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]but-2-enamide is sourced from PubChem (CID 176723311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).