[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

C27H28ClN7O2 — CID 134276058

IUPAC[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C2CC2)C1
InChIInChI=1S/C27H28ClN7O2/c1-16-14-33(24-20-5-4-18(26-29-7-11-37-26)12-22(20)30-13-21(24)28)8-6-19(16)27(36)34-9-10-35-23(15-34)31-32-25(35)17-2-3-17/h4-5,7,11-13,16-17,19H,2-3,6,8-10,14-15H2,1H3/t16-,19+/m1/s1
InChIKeyCKPJBHUKNVZDOG-APWZRJJASA-N
MW518.02 g/mol
LogP4.52
Rot. Bonds4

About [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 134276058) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID134276058
Molecular FormulaC27H28ClN7O2
Molecular Weight518.02 g/mol
Exact Mass517.20
IUPAC Name[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C2CC2)C1
InChIInChI=1S/C27H28ClN7O2/c1-16-14-33(24-20-5-4-18(26-29-7-11-37-26)12-22(20)30-13-21(24)28)8-6-19(16)27(36)34-9-10-35-23(15-34)31-32-25(35)17-2-3-17/h4-5,7,11-13,16-17,19H,2-3,6,8-10,14-15H2,1H3/t16-,19+/m1/s1
InChIKeyCKPJBHUKNVZDOG-APWZRJJASA-N
XLogP4.52
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone 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 [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 134276058) is [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is C[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C2CC2)C1.
What is the InChIKey of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is CKPJBHUKNVZDOG-APWZRJJASA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-16-14-33(24-20-5-4-18(26-29-7-11-37-26)12-22(20)30-13-21(24)28)8-6-19(16)27(36)34-9-10-35-23(15-34)31-32-25(35)17-2-3-17/h4-5,7,11-13,16-17,19H,2-3,6,8-10,14-15H2,1H3/t16-,19+/m1/s1.
What are the key properties of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 518.02 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 134276058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).