[5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene

C34H42N4O11 — CID 145365657

IUPAC[5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
SMILESCOc1cc(N(N)/C=C(\N)C(=O)NC2c3cc4c(cc3CCC2COC=O)OCO4)cc(OC)c1OC.COc1cccc(OC)c1OC
InChIInChI=1S/C25H30N4O8.C9H12O3/c1-32-21-7-16(8-22(33-2)24(21)34-3)29(27)10-18(26)25(31)28-23-15(11-35-12-30)5-4-14-6-19-20(9-17(14)23)37-13-36-19;1-10-7-5-4-6-8(11-2)9(7)12-3/h6-10,12,15,23H,4-5,11,13,26-27H2,1-3H3,(H,28,31);4-6H,1-3H3/b18-10-;
InChIKeyRGLIBDSLIDAEID-LFYAFSDUSA-N
MW682.73 g/mol
LogP3.23
Rot. Bonds13

About [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene

[5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene (PubChem CID 145365657) has the molecular formula C34H42N4O11 and a molecular weight of 682.73 g/mol. Its IUPAC name is [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name[5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
PubChem CID145365657
Molecular FormulaC34H42N4O11
Molecular Weight682.73 g/mol
Exact Mass682.29
IUPAC Name[5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
SMILESCOc1cc(N(N)/C=C(\N)C(=O)NC2c3cc4c(cc3CCC2COC=O)OCO4)cc(OC)c1OC.COc1cccc(OC)c1OC
InChIInChI=1S/C25H30N4O8.C9H12O3/c1-32-21-7-16(8-22(33-2)24(21)34-3)29(27)10-18(26)25(31)28-23-15(11-35-12-30)5-4-14-6-19-20(9-17(14)23)37-13-36-19;1-10-7-5-4-6-8(11-2)9(7)12-3/h6-10,12,15,23H,4-5,11,13,26-27H2,1-3H3,(H,28,31);4-6H,1-3H3/b18-10-;
InChIKeyRGLIBDSLIDAEID-LFYAFSDUSA-N
XLogP3.23
TPSA184.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene?
The IUPAC name of [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene (CID 145365657) is [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene.
What is the SMILES notation for [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene?
The canonical SMILES for [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene is COc1cc(N(N)/C=C(\N)C(=O)NC2c3cc4c(cc3CCC2COC=O)OCO4)cc(OC)c1OC.COc1cccc(OC)c1OC.
What is the InChIKey of [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene?
The InChIKey is RGLIBDSLIDAEID-LFYAFSDUSA-N. The full InChI is InChI=1S/C25H30N4O8.C9H12O3/c1-32-21-7-16(8-22(33-2)24(21)34-3)29(27)10-18(26)25(31)28-23-15(11-35-12-30)5-4-14-6-19-20(9-17(14)23)37-13-36-19;1-10-7-5-4-6-8(11-2)9(7)12-3/h6-10,12,15,23H,4-5,11,13,26-27H2,1-3H3,(H,28,31);4-6H,1-3H3/b18-10-;.
What are the key properties of [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene?
[5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene has a molecular weight of 682.73 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(Z)-2-amino-3-(N-amino-3,4,5-trimethoxyanilino)prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene is sourced from PubChem (CID 145365657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).