7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H24ClN3O2 — CID 97106689

IUPAC7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H](NC(=O)N1CCc2ccc(Cl)cc2C1)[C@H]1CN(C)CCO1
InChIInChI=1S/C17H24ClN3O2/c1-12(16-11-20(2)7-8-23-16)19-17(22)21-6-5-13-3-4-15(18)9-14(13)10-21/h3-4,9,12,16H,5-8,10-11H2,1-2H3,(H,19,22)/t12-,16+/m0/s1
InChIKeyPFEDTORNNVASFA-BLLLJJGKSA-N
MW337.85 g/mol
LogP2.13
Rot. Bonds2

About 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97106689) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID97106689
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H](NC(=O)N1CCc2ccc(Cl)cc2C1)[C@H]1CN(C)CCO1
InChIInChI=1S/C17H24ClN3O2/c1-12(16-11-20(2)7-8-23-16)19-17(22)21-6-5-13-3-4-15(18)9-14(13)10-21/h3-4,9,12,16H,5-8,10-11H2,1-2H3,(H,19,22)/t12-,16+/m0/s1
InChIKeyPFEDTORNNVASFA-BLLLJJGKSA-N
XLogP2.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97106689) is 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@H](NC(=O)N1CCc2ccc(Cl)cc2C1)[C@H]1CN(C)CCO1.
What is the InChIKey of 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PFEDTORNNVASFA-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-12(16-11-20(2)7-8-23-16)19-17(22)21-6-5-13-3-4-15(18)9-14(13)10-21/h3-4,9,12,16H,5-8,10-11H2,1-2H3,(H,19,22)/t12-,16+/m0/s1.
What are the key properties of 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 337.85 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97106689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).