(4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

C22H33N7O2 — CID 162638917

IUPAC(4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCCCNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncnc3nc[nH]c13)C2
InChIInChI=1S/C22H33N7O2/c1-2-6-23-21(30)22-5-3-17(28-8-10-31-11-9-28)12-16(22)4-7-29(13-22)20-18-19(25-14-24-18)26-15-27-20/h14-17H,2-13H2,1H3,(H,23,30)(H,24,25,26,27)/t16-,17-,22-/m1/s1
InChIKeyOXNFTSNCORUHFX-DRSNIGMVSA-N
MW427.55 g/mol
LogP1.58
Rot. Bonds5

About (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

(4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (PubChem CID 162638917) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
PubChem CID162638917
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name(4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCCCNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncnc3nc[nH]c13)C2
InChIInChI=1S/C22H33N7O2/c1-2-6-23-21(30)22-5-3-17(28-8-10-31-11-9-28)12-16(22)4-7-29(13-22)20-18-19(25-14-24-18)26-15-27-20/h14-17H,2-13H2,1H3,(H,23,30)(H,24,25,26,27)/t16-,17-,22-/m1/s1
InChIKeyOXNFTSNCORUHFX-DRSNIGMVSA-N
XLogP1.58
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide with MolForge

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Related Compounds

(4aR,6R,8aS)-2-(2-methylpyrimidin-4-yl)-6-morpholin-4-yl-N-propyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 162630092
(4aR,6S,8aS)-2-(4-ethyl-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 157013444
(4aR,6S,8aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-morpholin-4-yl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 171321912
(4aR,6S,8aS)-2-acetyl-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154567742
ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 72886029
ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 70724775
(4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154564339
(4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 154921632
N-[1-[1-(7H-purin-6-yl)piperidin-4-yl]ethyl]propan-1-amine
CID 63854249
2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
CID 128728141
(4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154569945
(4aR,6S,8aS)-2-acetyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154823949

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The IUPAC name of (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (CID 162638917) is (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.
What is the SMILES notation for (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The canonical SMILES for (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is CCCNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncnc3nc[nH]c13)C2.
What is the InChIKey of (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The InChIKey is OXNFTSNCORUHFX-DRSNIGMVSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-2-6-23-21(30)22-5-3-17(28-8-10-31-11-9-28)12-16(22)4-7-29(13-22)20-18-19(25-14-24-18)26-15-27-20/h14-17H,2-13H2,1H3,(H,23,30)(H,24,25,26,27)/t16-,17-,22-/m1/s1.
What are the key properties of (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
(4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is sourced from PubChem (CID 162638917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).