(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

C23H29N3O — CID 9489460

IUPAC(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C23H29N3O/c1-17-21(18(2)26(24-17)20-11-4-3-5-12-20)14-15-23(27)25-16-8-10-19-9-6-7-13-22(19)25/h3-5,11-12,14-15,19,22H,6-10,13,16H2,1-2H3/b15-14+/t19-,22+/m1/s1
InChIKeyLHWGJUFJNRZZCG-LPMGRZKESA-N
MW363.51 g/mol
LogP4.68
Rot. Bonds3

About (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 9489460) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID9489460
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C23H29N3O/c1-17-21(18(2)26(24-17)20-11-4-3-5-12-20)14-15-23(27)25-16-8-10-19-9-6-7-13-22(19)25/h3-5,11-12,14-15,19,22H,6-10,13,16H2,1-2H3/b15-14+/t19-,22+/m1/s1
InChIKeyLHWGJUFJNRZZCG-LPMGRZKESA-N
XLogP4.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 134028246
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56547493
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
(E)-1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 51075210
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566963
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111464339
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913354
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688388
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 9489460) is (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is LHWGJUFJNRZZCG-LPMGRZKESA-N. The full InChI is InChI=1S/C23H29N3O/c1-17-21(18(2)26(24-17)20-11-4-3-5-12-20)14-15-23(27)25-16-8-10-19-9-6-7-13-22(19)25/h3-5,11-12,14-15,19,22H,6-10,13,16H2,1-2H3/b15-14+/t19-,22+/m1/s1.
What are the key properties of (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 363.51 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 9489460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).