(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-(3,4-dimethoxyphenyl)prop-2-enamide

C37H42N4O7 — CID 71654252

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-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/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)cc1OC
InChIInChI=1S/C37H42N4O7/c1-40-26-13-23-16-33(46-5)35(48-7)18-25(23)37(40)27-14-22-15-32(45-4)34(47-6)17-24(22)29(41(27)28(26)19-38)20-39-36(42)11-9-21-8-10-30(43-2)31(12-21)44-3/h8-12,15-18,26-29,37H,13-14,20H2,1-7H3,(H,39,42)/b11-9+/t26-,27-,28-,29-,37+/m0/s1
InChIKeyHDHATUWEGAIOHW-NXNVHZFSSA-N
MW654.76 g/mol
LogP4.34
Rot. Bonds10

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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 71654252) has the molecular formula C37H42N4O7 and a molecular weight of 654.76 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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID71654252
Molecular FormulaC37H42N4O7
Molecular Weight654.76 g/mol
Exact Mass654.31
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-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/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)cc1OC
InChIInChI=1S/C37H42N4O7/c1-40-26-13-23-16-33(46-5)35(48-7)18-25(23)37(40)27-14-22-15-32(45-4)34(47-6)17-24(22)29(41(27)28(26)19-38)20-39-36(42)11-9-21-8-10-30(43-2)31(12-21)44-3/h8-12,15-18,26-29,37H,13-14,20H2,1-7H3,(H,39,42)/b11-9+/t26-,27-,28-,29-,37+/m0/s1
InChIKeyHDHATUWEGAIOHW-NXNVHZFSSA-N
XLogP4.34
TPSA114.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.76
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-enamide (CID 71654252) 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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/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)cc1OC.
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-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is HDHATUWEGAIOHW-NXNVHZFSSA-N. The full InChI is InChI=1S/C37H42N4O7/c1-40-26-13-23-16-33(46-5)35(48-7)18-25(23)37(40)27-14-22-15-32(45-4)34(47-6)17-24(22)29(41(27)28(26)19-38)20-39-36(42)11-9-21-8-10-30(43-2)31(12-21)44-3/h8-12,15-18,26-29,37H,13-14,20H2,1-7H3,(H,39,42)/b11-9+/t26-,27-,28-,29-,37+/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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 654.76 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71654252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).