(4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C27H30N4O — CID 2329060

IUPAC(4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(N(C)C)cc1)[C@@H]1C(=O)CC(C)(C)C=C1N2
InChIInChI=1S/C27H30N4O/c1-17-23-24(18-11-13-19(14-12-18)30(4)5)25-21(15-27(2,3)16-22(25)32)28-26(23)31(29-17)20-9-7-6-8-10-20/h6-15,24-25,28H,16H2,1-5H3/t24-,25+/m1/s1
InChIKeyGKDGAZXKJDHPRG-RPBOFIJWSA-N
MW426.56 g/mol
LogP5.30
Rot. Bonds3

About (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

(4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 2329060) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID2329060
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name(4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(N(C)C)cc1)[C@@H]1C(=O)CC(C)(C)C=C1N2
InChIInChI=1S/C27H30N4O/c1-17-23-24(18-11-13-19(14-12-18)30(4)5)25-21(15-27(2,3)16-22(25)32)28-26(23)31(29-17)20-9-7-6-8-10-20/h6-15,24-25,28H,16H2,1-5H3/t24-,25+/m1/s1
InChIKeyGKDGAZXKJDHPRG-RPBOFIJWSA-N
XLogP5.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 2329060) is (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(N(C)C)cc1)[C@@H]1C(=O)CC(C)(C)C=C1N2.
What is the InChIKey of (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is GKDGAZXKJDHPRG-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H30N4O/c1-17-23-24(18-11-13-19(14-12-18)30(4)5)25-21(15-27(2,3)16-22(25)32)28-26(23)31(29-17)20-9-7-6-8-10-20/h6-15,24-25,28H,16H2,1-5H3/t24-,25+/m1/s1.
What are the key properties of (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
(4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 426.56 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-4-[4-(dimethylamino)phenyl]-3,7,7-trimethyl-1-phenyl-4,4a,6,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 2329060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).