(3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H31N3O2 — CID 170011739

IUPAC(3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)N1CCOCC1(C)C)CC2
InChIInChI=1S/C21H31N3O2/c1-15-11-16-6-8-23(20(25)24-9-10-26-14-21(24,2)3)13-18(16)17(12-15)19-5-4-7-22-19/h11-12,19,22H,4-10,13-14H2,1-3H3/t19-/m0/s1
InChIKeyUWRZFFYUSDNMSX-IBGZPJMESA-N
MW357.50 g/mol
LogP3.01
Rot. Bonds1

About (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170011739) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170011739
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)N1CCOCC1(C)C)CC2
InChIInChI=1S/C21H31N3O2/c1-15-11-16-6-8-23(20(25)24-9-10-26-14-21(24,2)3)13-18(16)17(12-15)19-5-4-7-22-19/h11-12,19,22H,4-10,13-14H2,1-3H3/t19-/m0/s1
InChIKeyUWRZFFYUSDNMSX-IBGZPJMESA-N
XLogP3.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170011739) is (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)N1CCOCC1(C)C)CC2.
What is the InChIKey of (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UWRZFFYUSDNMSX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15-11-16-6-8-23(20(25)24-9-10-26-14-21(24,2)3)13-18(16)17(12-15)19-5-4-7-22-19/h11-12,19,22H,4-10,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 357.50 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170011739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).