N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C34H32N6O5S — CID 176545455

IUPACN-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCC1=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC3CCOCC3)cc2C)CCCN1C(=O)C(=C=C1CC1)C#N
InChIInChI=1S/C34H32N6O5S/c1-19-16-24(45-23-10-14-44-15-11-23)7-8-26(19)40-27-9-12-36-32-28(27)29(38-34(40)43)30(46-32)31(41)37-25-4-3-13-39(20(25)2)33(42)22(18-35)17-21-5-6-21/h7-9,12,16,23H,3-6,10-11,13-15H2,1-2H3,(H,37,41)(H,38,43)
InChIKeyDXYDJUMQYSYVAH-UHFFFAOYSA-N
MW636.73 g/mol
LogP6.20
Rot. Bonds6

About N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 176545455) has the molecular formula C34H32N6O5S and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID176545455
Molecular FormulaC34H32N6O5S
Molecular Weight636.73 g/mol
Exact Mass636.22
IUPAC NameN-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCC1=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC3CCOCC3)cc2C)CCCN1C(=O)C(=C=C1CC1)C#N
InChIInChI=1S/C34H32N6O5S/c1-19-16-24(45-23-10-14-44-15-11-23)7-8-26(19)40-27-9-12-36-32-28(27)29(38-34(40)43)30(46-32)31(41)37-25-4-3-13-39(20(25)2)33(42)22(18-35)17-21-5-6-21/h7-9,12,16,23H,3-6,10-11,13-15H2,1-2H3,(H,37,41)(H,38,43)
InChIKeyDXYDJUMQYSYVAH-UHFFFAOYSA-N
XLogP6.20
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 176545455) is N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CC1=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC3CCOCC3)cc2C)CCCN1C(=O)C(=C=C1CC1)C#N.
What is the InChIKey of N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is DXYDJUMQYSYVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O5S/c1-19-16-24(45-23-10-14-44-15-11-23)7-8-26(19)40-27-9-12-36-32-28(27)29(38-34(40)43)30(46-32)31(41)37-25-4-3-13-39(20(25)2)33(42)22(18-35)17-21-5-6-21/h7-9,12,16,23H,3-6,10-11,13-15H2,1-2H3,(H,37,41)(H,38,43).
What are the key properties of N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 636.73 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyano-3-cyclopropylideneprop-2-enoyl)-6-methyl-3,4-dihydro-2H-pyridin-5-yl]-7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 176545455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).