(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

C22H35N5O2 — CID 162630092

IUPAC(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
SMILESCCCNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccnc(C)n1)C2
InChIInChI=1S/C22H35N5O2/c1-3-8-24-21(28)22-7-4-19(26-11-13-29-14-12-26)15-18(22)6-10-27(16-22)20-5-9-23-17(2)25-20/h5,9,18-19H,3-4,6-8,10-16H2,1-2H3,(H,24,28)/t18-,19-,22-/m1/s1
InChIKeyWKOCJIHGOHEHDI-WOIUINJBSA-N
MW401.56 g/mol
LogP2.01
Rot. Bonds5

About (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

(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 (PubChem CID 162630092) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162630092
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name(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
SMILESCCCNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccnc(C)n1)C2
InChIInChI=1S/C22H35N5O2/c1-3-8-24-21(28)22-7-4-19(26-11-13-29-14-12-26)15-18(22)6-10-27(16-22)20-5-9-23-17(2)25-20/h5,9,18-19H,3-4,6-8,10-16H2,1-2H3,(H,24,28)/t18-,19-,22-/m1/s1
InChIKeyWKOCJIHGOHEHDI-WOIUINJBSA-N
XLogP2.01
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 162638912
(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
(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
(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
(4aR,6S,8aS)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 163333846
2-methyl-4-[4-(oxan-4-yl)piperazin-1-yl]pyrimidine
CID 123694030

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccnc(C)n1)C2.
What is the InChIKey of (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?
The InChIKey is WKOCJIHGOHEHDI-WOIUINJBSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-8-24-21(28)22-7-4-19(26-11-13-29-14-12-26)15-18(22)6-10-27(16-22)20-5-9-23-17(2)25-20/h5,9,18-19H,3-4,6-8,10-16H2,1-2H3,(H,24,28)/t18-,19-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.56 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162630092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).