(E)-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]-3-(3-methoxyphenyl)prop-2-enamide

C36H40N4O6 — CID 71653926

IUPAC(E)-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]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)c1
InChIInChI=1S/C36H40N4O6/c1-39-27-13-23-16-32(44-4)34(46-6)18-26(23)36(39)28-14-22-15-31(43-3)33(45-5)17-25(22)30(40(28)29(27)19-37)20-38-35(41)11-10-21-8-7-9-24(12-21)42-2/h7-12,15-18,27-30,36H,13-14,20H2,1-6H3,(H,38,41)/b11-10+/t27-,28-,29-,30-,36+/m0/s1
InChIKeyDEJJWOZNYJCUDP-OCEQWJCPSA-N
MW624.74 g/mol
LogP4.33
Rot. Bonds9

About (E)-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]-3-(3-methoxyphenyl)prop-2-enamide

(E)-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]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 71653926) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is (E)-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]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-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]-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID71653926
Molecular FormulaC36H40N4O6
Molecular Weight624.74 g/mol
Exact Mass624.29
IUPAC Name(E)-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]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)c1
InChIInChI=1S/C36H40N4O6/c1-39-27-13-23-16-32(44-4)34(46-6)18-26(23)36(39)28-14-22-15-31(43-3)33(45-5)17-25(22)30(40(28)29(27)19-37)20-38-35(41)11-10-21-8-7-9-24(12-21)42-2/h7-12,15-18,27-30,36H,13-14,20H2,1-6H3,(H,38,41)/b11-10+/t27-,28-,29-,30-,36+/m0/s1
InChIKeyDEJJWOZNYJCUDP-OCEQWJCPSA-N
XLogP4.33
TPSA105.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-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]-3-(3-methoxyphenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-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]-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-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]-3-(3-methoxyphenyl)prop-2-enamide (CID 71653926) is (E)-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]-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-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]-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-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]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)c1.
What is the InChIKey of (E)-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]-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is DEJJWOZNYJCUDP-OCEQWJCPSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-39-27-13-23-16-32(44-4)34(46-6)18-26(23)36(39)28-14-22-15-31(43-3)33(45-5)17-25(22)30(40(28)29(27)19-37)20-38-35(41)11-10-21-8-7-9-24(12-21)42-2/h7-12,15-18,27-30,36H,13-14,20H2,1-6H3,(H,38,41)/b11-10+/t27-,28-,29-,30-,36+/m0/s1.
What are the key properties of (E)-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]-3-(3-methoxyphenyl)prop-2-enamide?
(E)-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]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 624.74 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71653926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).