[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

C18H22ClN5O3 — CID 120932214

IUPAC[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)cn1
InChIInChI=1S/C18H21N5O3.ClH/c1-21-10-14(7-20-21)16-8-19-9-17(16)18(24)22-5-4-12-2-3-15(23(25)26)6-13(12)11-22;/h2-3,6-7,10,16-17,19H,4-5,8-9,11H2,1H3;1H/t16-,17+;/m1./s1
InChIKeyDLKNBCVUMJNRTH-PPPUBMIESA-N
MW391.86 g/mol
LogP1.64
Rot. Bonds3

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (PubChem CID 120932214) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
PubChem CID120932214
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)cn1
InChIInChI=1S/C18H21N5O3.ClH/c1-21-10-14(7-20-21)16-8-19-9-17(16)18(24)22-5-4-12-2-3-15(23(25)26)6-13(12)11-22;/h2-3,6-7,10,16-17,19H,4-5,8-9,11H2,1H3;1H/t16-,17+;/m1./s1
InChIKeyDLKNBCVUMJNRTH-PPPUBMIESA-N
XLogP1.64
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (CID 120932214) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)cn1.
What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The InChIKey is DLKNBCVUMJNRTH-PPPUBMIESA-N. The full InChI is InChI=1S/C18H21N5O3.ClH/c1-21-10-14(7-20-21)16-8-19-9-17(16)18(24)22-5-4-12-2-3-15(23(25)26)6-13(12)11-22;/h2-3,6-7,10,16-17,19H,4-5,8-9,11H2,1H3;1H/t16-,17+;/m1./s1.
What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride has a molecular weight of 391.86 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120932214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).