6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

C23H36ClN3O — CID 71293965

IUPAC6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CCN(C2CCOCC2)C3)C1.Cl
InChIInChI=1S/C23H35N3O.ClH/c1-18-3-2-10-26(18)23-7-12-25(17-23)22-5-4-20-16-24(11-6-19(20)15-22)21-8-13-27-14-9-21;/h4-5,15,18,21,23H,2-3,6-14,16-17H2,1H3;1H/t18-,23-;/m0./s1
InChIKeyBUWYTQISCAZLLZ-JCNFZFLDSA-N
MW406.01 g/mol
LogP3.71
Rot. Bonds3

About 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 71293965) has the molecular formula C23H36ClN3O and a molecular weight of 406.01 g/mol. Its IUPAC name is 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID71293965
Molecular FormulaC23H36ClN3O
Molecular Weight406.01 g/mol
Exact Mass405.25
IUPAC Name6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CCN(C2CCOCC2)C3)C1.Cl
InChIInChI=1S/C23H35N3O.ClH/c1-18-3-2-10-26(18)23-7-12-25(17-23)22-5-4-20-16-24(11-6-19(20)15-22)21-8-13-27-14-9-21;/h4-5,15,18,21,23H,2-3,6-14,16-17H2,1H3;1H/t18-,23-;/m0./s1
InChIKeyBUWYTQISCAZLLZ-JCNFZFLDSA-N
XLogP3.71
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.01
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 54670097
(4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 54596902
2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline
CID 59401888
1-(3-methylphenyl)-3-(2-methylpyrrolidin-1-yl)pyrrolidine
CID 141288740
2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
CID 151102231
4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]benzamide
CID 67137204
[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid
CID 67403733
2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 46223711
2-[2-fluoro-4-[3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 58468070
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 25264119
2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 166120622
oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate
CID 67403663

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 71293965) is 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is C[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CCN(C2CCOCC2)C3)C1.Cl.
What is the InChIKey of 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is BUWYTQISCAZLLZ-JCNFZFLDSA-N. The full InChI is InChI=1S/C23H35N3O.ClH/c1-18-3-2-10-26(18)23-7-12-25(17-23)22-5-4-20-16-24(11-6-19(20)15-22)21-8-13-27-14-9-21;/h4-5,15,18,21,23H,2-3,6-14,16-17H2,1H3;1H/t18-,23-;/m0./s1.
What are the key properties of 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 406.01 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 71293965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).