(E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide

C39H46N4O5 — CID 71653771

IUPAC(E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(C(C)(C)C)cc4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C39H46N4O5/c1-39(2,3)26-12-9-23(10-13-26)11-14-37(44)41-22-32-27-19-35(47-7)33(45-5)17-24(27)16-30-38-28-20-36(48-8)34(46-6)18-25(28)15-29(42(38)4)31(21-40)43(30)32/h9-14,17-20,29-32,38H,15-16,22H2,1-8H3,(H,41,44)/b14-11+/t29-,30-,31-,32-,38+/m0/s1
InChIKeyNOKUTCQVEYYHGF-XLQJYUIASA-N
MW650.82 g/mol
LogP5.62
Rot. Bonds8

About (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide (PubChem CID 71653771) has the molecular formula C39H46N4O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide
PubChem CID71653771
Molecular FormulaC39H46N4O5
Molecular Weight650.82 g/mol
Exact Mass650.35
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(C(C)(C)C)cc4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C39H46N4O5/c1-39(2,3)26-12-9-23(10-13-26)11-14-37(44)41-22-32-27-19-35(47-7)33(45-5)17-24(27)16-30-38-28-20-36(48-8)34(46-6)18-25(28)15-29(42(38)4)31(21-40)43(30)32/h9-14,17-20,29-32,38H,15-16,22H2,1-8H3,(H,41,44)/b14-11+/t29-,30-,31-,32-,38+/m0/s1
InChIKeyNOKUTCQVEYYHGF-XLQJYUIASA-N
XLogP5.62
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide (CID 71653771) is (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide is COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(C(C)(C)C)cc4)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide?
The InChIKey is NOKUTCQVEYYHGF-XLQJYUIASA-N. The full InChI is InChI=1S/C39H46N4O5/c1-39(2,3)26-12-9-23(10-13-26)11-14-37(44)41-22-32-27-19-35(47-7)33(45-5)17-24(27)16-30-38-28-20-36(48-8)34(46-6)18-25(28)15-29(42(38)4)31(21-40)43(30)32/h9-14,17-20,29-32,38H,15-16,22H2,1-8H3,(H,41,44)/b14-11+/t29-,30-,31-,32-,38+/m0/s1.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide has a molecular weight of 650.82 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]prop-2-enamide is sourced from PubChem (CID 71653771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).