(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C36H43N9O2 — CID 169186898

IUPAC(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCC(C)C1=C2NC(N3CC4COCC4C3)=N/C(=N\Cc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)N2NC1
InChIInChI=1S/C36H43N9O2/c1-23(2)31-18-39-45-34(31)41-36(44-19-26-21-47-22-27(26)20-44)42-35(45)38-17-25-8-5-6-9-29(25)33-30-12-11-28(16-24(30)13-14-37-33)40-32(46)10-7-15-43(3)4/h5-14,16,23,26-27,39H,15,17-22H2,1-4H3,(H,40,46)(H,38,41,42)/b10-7+
InChIKeyNNWZTYKADZHMNQ-JXMROGBWSA-N
MW633.80 g/mol
LogP4.04
Rot. Bonds8

About (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 169186898) has the molecular formula C36H43N9O2 and a molecular weight of 633.80 g/mol. Its IUPAC name is (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID169186898
Molecular FormulaC36H43N9O2
Molecular Weight633.80 g/mol
Exact Mass633.35
IUPAC Name(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCC(C)C1=C2NC(N3CC4COCC4C3)=N/C(=N\Cc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)N2NC1
InChIInChI=1S/C36H43N9O2/c1-23(2)31-18-39-45-34(31)41-36(44-19-26-21-47-22-27(26)20-44)42-35(45)38-17-25-8-5-6-9-29(25)33-30-12-11-28(16-24(30)13-14-37-33)40-32(46)10-7-15-43(3)4/h5-14,16,23,26-27,39H,15,17-22H2,1-4H3,(H,40,46)(H,38,41,42)/b10-7+
InChIKeyNNWZTYKADZHMNQ-JXMROGBWSA-N
XLogP4.04
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.80
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 169186898) is (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CC(C)C1=C2NC(N3CC4COCC4C3)=N/C(=N\Cc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)N2NC1.
What is the InChIKey of (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is NNWZTYKADZHMNQ-JXMROGBWSA-N. The full InChI is InChI=1S/C36H43N9O2/c1-23(2)31-18-39-45-34(31)41-36(44-19-26-21-47-22-27(26)20-44)42-35(45)38-17-25-8-5-6-9-29(25)33-30-12-11-28(16-24(30)13-14-37-33)40-32(46)10-7-15-43(3)4/h5-14,16,23,26-27,39H,15,17-22H2,1-4H3,(H,40,46)(H,38,41,42)/b10-7+.
What are the key properties of (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 633.80 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-yl-6,7-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazin-4-ylidene]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 169186898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).