[6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone

C25H33N3O2 — CID 171606542

IUPAC[6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCc3cc(C(C)(C)C)cc([C@@H]4COCCN4)c3C2)cc(C)n1
InChIInChI=1S/C25H33N3O2/c1-16-10-19(11-17(2)27-16)24(29)28-8-6-18-12-20(25(3,4)5)13-21(22(18)14-28)23-15-30-9-7-26-23/h10-13,23,26H,6-9,14-15H2,1-5H3/t23-/m0/s1
InChIKeyMTGSANNGLMZGSP-QHCPKHFHSA-N
MW407.56 g/mol
LogP3.86
Rot. Bonds2

About [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone

[6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 171606542) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone
PubChem CID171606542
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name[6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCc3cc(C(C)(C)C)cc([C@@H]4COCCN4)c3C2)cc(C)n1
InChIInChI=1S/C25H33N3O2/c1-16-10-19(11-17(2)27-16)24(29)28-8-6-18-12-20(25(3,4)5)13-21(22(18)14-28)23-15-30-9-7-26-23/h10-13,23,26H,6-9,14-15H2,1-5H3/t23-/m0/s1
InChIKeyMTGSANNGLMZGSP-QHCPKHFHSA-N
XLogP3.86
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 171606675
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 171606604
(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011579
1-[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 168973077
(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011427
4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one
CID 171606635
(2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 168973013
[6-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 170020169
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 171606414
[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone
CID 171606770
[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-hydroxycyclopropyl)methanone
CID 168973188
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012841

Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The IUPAC name of [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 171606542) is [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone.
What is the SMILES notation for [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The canonical SMILES for [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CCc3cc(C(C)(C)C)cc([C@@H]4COCCN4)c3C2)cc(C)n1.
What is the InChIKey of [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The InChIKey is MTGSANNGLMZGSP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-16-10-19(11-17(2)27-16)24(29)28-8-6-18-12-20(25(3,4)5)13-21(22(18)14-28)23-15-30-9-7-26-23/h10-13,23,26H,6-9,14-15H2,1-5H3/t23-/m0/s1.
What are the key properties of [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
[6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 407.56 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 171606542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).