(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one

C23H28N6O2 — CID 118017650

IUPAC(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2c(cn3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C23H28N6O2/c1-27(2)11-6-9-21(31)28-12-10-19-18(13-28)14-29-22(19)23(24-16-25-29)26-20(15-30)17-7-4-3-5-8-17/h3-9,14,16,20,30H,10-13,15H2,1-2H3,(H,24,25,26)/b9-6+/t20-/m1/s1
InChIKeyFCZFUZMVUNKZJX-AQDCRGGLSA-N
MW420.52 g/mol
LogP1.88
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one (PubChem CID 118017650) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one
PubChem CID118017650
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2c(cn3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C23H28N6O2/c1-27(2)11-6-9-21(31)28-12-10-19-18(13-28)14-29-22(19)23(24-16-25-29)26-20(15-30)17-7-4-3-5-8-17/h3-9,14,16,20,30H,10-13,15H2,1-2H3,(H,24,25,26)/b9-6+/t20-/m1/s1
InChIKeyFCZFUZMVUNKZJX-AQDCRGGLSA-N
XLogP1.88
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one (CID 118017650) is (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCc2c(cn3ncnc(N[C@H](CO)c4ccccc4)c23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one?
The InChIKey is FCZFUZMVUNKZJX-AQDCRGGLSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-27(2)11-6-9-21(31)28-12-10-19-18(13-28)14-29-22(19)23(24-16-25-29)26-20(15-30)17-7-4-3-5-8-17/h3-9,14,16,20,30H,10-13,15H2,1-2H3,(H,24,25,26)/b9-6+/t20-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one has a molecular weight of 420.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 118017650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).