(E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

C26H29N5O3 — CID 164917722

IUPAC(E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN2CCC(N)CC2C(=O)N3)oc2ccccc12
InChIInChI=1S/C26H29N5O3/c1-16-20-5-3-4-6-22(20)34-23(16)15-30(2)24(32)8-7-17-11-18-14-31-10-9-19(27)12-21(31)26(33)29-25(18)28-13-17/h3-8,11,13,19,21H,9-10,12,14-15,27H2,1-2H3,(H,28,29,33)/b8-7+
InChIKeyFDQALNPBGULTHV-BQYQJAHWSA-N
MW459.55 g/mol
LogP3.05
Rot. Bonds4

About (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

(E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (PubChem CID 164917722) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
PubChem CID164917722
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN2CCC(N)CC2C(=O)N3)oc2ccccc12
InChIInChI=1S/C26H29N5O3/c1-16-20-5-3-4-6-22(20)34-23(16)15-30(2)24(32)8-7-17-11-18-14-31-10-9-19(27)12-21(31)26(33)29-25(18)28-13-17/h3-8,11,13,19,21H,9-10,12,14-15,27H2,1-2H3,(H,28,29,33)/b8-7+
InChIKeyFDQALNPBGULTHV-BQYQJAHWSA-N
XLogP3.05
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide (CID 164917722) is (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN2CCC(N)CC2C(=O)N3)oc2ccccc12.
What is the InChIKey of (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is FDQALNPBGULTHV-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-16-20-5-3-4-6-22(20)34-23(16)15-30(2)24(32)8-7-17-11-18-14-31-10-9-19(27)12-21(31)26(33)29-25(18)28-13-17/h3-8,11,13,19,21H,9-10,12,14-15,27H2,1-2H3,(H,28,29,33)/b8-7+.
What are the key properties of (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide?
(E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 459.55 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(13-amino-10-oxo-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 164917722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).