(4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

C24H33N5O2 — CID 162638912

IUPAC(4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESN#Cc1cccc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CCC3)C2)n1
InChIInChI=1S/C24H33N5O2/c25-16-20-5-2-6-22(26-20)29-10-8-18-15-21(28-11-13-31-14-12-28)7-9-24(18,17-29)23(30)27-19-3-1-4-19/h2,5-6,18-19,21H,1,3-4,7-15,17H2,(H,27,30)/t18-,21+,24-/m1/s1
InChIKeyBFUUVZZOANWETJ-UTSGNWPNSA-N
MW423.56 g/mol
LogP2.32
Rot. Bonds4

About (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

(4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (PubChem CID 162638912) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
PubChem CID162638912
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESN#Cc1cccc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CCC3)C2)n1
InChIInChI=1S/C24H33N5O2/c25-16-20-5-2-6-22(26-20)29-10-8-18-15-21(28-11-13-31-14-12-28)7-9-24(18,17-29)23(30)27-19-3-1-4-19/h2,5-6,18-19,21H,1,3-4,7-15,17H2,(H,27,30)/t18-,21+,24-/m1/s1
InChIKeyBFUUVZZOANWETJ-UTSGNWPNSA-N
XLogP2.32
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-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
1-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]-3-cyclohexylurea
CID 133392231
N-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]cyclobutanecarboxamide
CID 163357560
6-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpiperidin-1-yl]pyridine-2-carbonitrile
CID 56861281
1-(6-cyano-2-pyridinyl)-N-cyclopropylpiperidine-4-carboxamide
CID 163345350
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)-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,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
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
(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
N-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]cyclopropanesulfonamide
CID 146074389
(2R,3S)-2-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxolane-3-carboxamide
CID 167800689

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The IUPAC name of (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (CID 162638912) is (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.
What is the SMILES notation for (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The canonical SMILES for (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is N#Cc1cccc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CCC3)C2)n1.
What is the InChIKey of (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The InChIKey is BFUUVZZOANWETJ-UTSGNWPNSA-N. The full InChI is InChI=1S/C24H33N5O2/c25-16-20-5-2-6-22(26-20)29-10-8-18-15-21(28-11-13-31-14-12-28)7-9-24(18,17-29)23(30)27-19-3-1-4-19/h2,5-6,18-19,21H,1,3-4,7-15,17H2,(H,27,30)/t18-,21+,24-/m1/s1.
What are the key properties of (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
(4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is sourced from PubChem (CID 162638912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).