methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H19ClN2O2 — CID 9494244

IUPACmethyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H19ClN2O2/c1-26-21(25)19-11-14-6-2-3-8-16(14)12-24(19)13-17-10-15-7-4-5-9-18(15)23-20(17)22/h2-10,19H,11-13H2,1H3/t19-/m0/s1
InChIKeyNZOZPYFAJHNDSR-IBGZPJMESA-N
MW366.85 g/mol
LogP3.99
Rot. Bonds3

About methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 9494244) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID9494244
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Namemethyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H19ClN2O2/c1-26-21(25)19-11-14-6-2-3-8-16(14)12-24(19)13-17-10-15-7-4-5-9-18(15)23-20(17)22/h2-10,19H,11-13H2,1H3/t19-/m0/s1
InChIKeyNZOZPYFAJHNDSR-IBGZPJMESA-N
XLogP3.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 9494244) is methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc2ccccc2nc1Cl.
What is the InChIKey of methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NZOZPYFAJHNDSR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-26-21(25)19-11-14-6-2-3-8-16(14)12-24(19)13-17-10-15-7-4-5-9-18(15)23-20(17)22/h2-10,19H,11-13H2,1H3/t19-/m0/s1.
What are the key properties of methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 366.85 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 9494244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).