(E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide

C31H29N7O3 — CID 136966789

IUPAC(E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccnc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C31H29N7O3/c1-37(2)18-6-9-25(39)34-23-16-17-33-28-22(23)14-15-24-26(28)29-27(31(40)35-24)30(32)38(36-29)19-10-12-21(13-11-19)41-20-7-4-3-5-8-20/h3-13,16-17H,14-15,18,32H2,1-2H3,(H,35,40)(H,33,34,39)/b9-6+
InChIKeyQNCZGCKMNRYDOU-RMKNXTFCSA-N
MW547.62 g/mol
LogP4.31
Rot. Bonds7

About (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 136966789) has the molecular formula C31H29N7O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide
PubChem CID136966789
Molecular FormulaC31H29N7O3
Molecular Weight547.62 g/mol
Exact Mass547.23
IUPAC Name(E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccnc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C31H29N7O3/c1-37(2)18-6-9-25(39)34-23-16-17-33-28-22(23)14-15-24-26(28)29-27(31(40)35-24)30(32)38(36-29)19-10-12-21(13-11-19)41-20-7-4-3-5-8-20/h3-13,16-17H,14-15,18,32H2,1-2H3,(H,35,40)(H,33,34,39)/b9-6+
InChIKeyQNCZGCKMNRYDOU-RMKNXTFCSA-N
XLogP4.31
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide (CID 136966789) is (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccnc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.
What is the InChIKey of (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is QNCZGCKMNRYDOU-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H29N7O3/c1-37(2)18-6-9-25(39)34-23-16-17-33-28-22(23)14-15-24-26(28)29-27(31(40)35-24)30(32)38(36-29)19-10-12-21(13-11-19)41-20-7-4-3-5-8-20/h3-13,16-17H,14-15,18,32H2,1-2H3,(H,35,40)(H,33,34,39)/b9-6+.
What are the key properties of (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 547.62 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-amino-4-oxo-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-k][1,7]phenanthrolin-8-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 136966789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).