(2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione

C31H35N5O4S — CID 123849405

IUPAC(2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione
SMILESCC(C)Nc1nc([C@H]2c3ccccc3CCN2C(=O)[C@H](O)[C@@H](O)C(=O)C[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C31H35N5O4S/c1-19(2)33-31-34-25(18-41-31)27-24-8-5-4-7-22(24)13-16-35(27)30(40)29(39)28(38)26(37)17-20(3)21-9-11-23(12-10-21)36-15-6-14-32-36/h4-12,14-15,18-20,27-29,38-39H,13,16-17H2,1-3H3,(H,33,34)/t20-,27+,28-,29+/m0/s1
InChIKeyZEUJSMGRZSUBQN-GVGYXHIPSA-N
MW573.72 g/mol
LogP4.11
Rot. Bonds10

About (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione

(2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione (PubChem CID 123849405) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione.

Molecular Properties

Compound Name(2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione
PubChem CID123849405
Molecular FormulaC31H35N5O4S
Molecular Weight573.72 g/mol
Exact Mass573.24
IUPAC Name(2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione
SMILESCC(C)Nc1nc([C@H]2c3ccccc3CCN2C(=O)[C@H](O)[C@@H](O)C(=O)C[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C31H35N5O4S/c1-19(2)33-31-34-25(18-41-31)27-24-8-5-4-7-22(24)13-16-35(27)30(40)29(39)28(38)26(37)17-20(3)21-9-11-23(12-10-21)36-15-6-14-32-36/h4-12,14-15,18-20,27-29,38-39H,13,16-17H2,1-3H3,(H,33,34)/t20-,27+,28-,29+/m0/s1
InChIKeyZEUJSMGRZSUBQN-GVGYXHIPSA-N
XLogP4.11
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione?
The IUPAC name of (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione (CID 123849405) is (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione.
What is the SMILES notation for (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione?
The canonical SMILES for (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione is CC(C)Nc1nc([C@H]2c3ccccc3CCN2C(=O)[C@H](O)[C@@H](O)C(=O)C[C@H](C)c2ccc(-n3cccn3)cc2)cs1.
What is the InChIKey of (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione?
The InChIKey is ZEUJSMGRZSUBQN-GVGYXHIPSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-19(2)33-31-34-25(18-41-31)27-24-8-5-4-7-22(24)13-16-35(27)30(40)29(39)28(38)26(37)17-20(3)21-9-11-23(12-10-21)36-15-6-14-32-36/h4-12,14-15,18-20,27-29,38-39H,13,16-17H2,1-3H3,(H,33,34)/t20-,27+,28-,29+/m0/s1.
What are the key properties of (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione?
(2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione has a molecular weight of 573.72 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione is sourced from PubChem (CID 123849405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).