(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide

C17H23N5O3 — CID 162638744

IUPAC(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)NCc1cn2ccncc2n1
InChIInChI=1S/C17H23N5O3/c1-9-14(11-5-19-6-12(11)16(24)15(9)23)17(25)20-4-10-8-22-3-2-18-7-13(22)21-10/h2-3,7-9,11-12,14-16,19,23-24H,4-6H2,1H3,(H,20,25)/t9-,11+,12+,14+,15+,16+/m1/s1
InChIKeyHWRHNHHJOGZVGC-CRMUEAILSA-N
MW345.40 g/mol
LogP-0.83
Rot. Bonds3

About (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide

(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide (PubChem CID 162638744) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide
PubChem CID162638744
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)NCc1cn2ccncc2n1
InChIInChI=1S/C17H23N5O3/c1-9-14(11-5-19-6-12(11)16(24)15(9)23)17(25)20-4-10-8-22-3-2-18-7-13(22)21-10/h2-3,7-9,11-12,14-16,19,23-24H,4-6H2,1H3,(H,20,25)/t9-,11+,12+,14+,15+,16+/m1/s1
InChIKeyHWRHNHHJOGZVGC-CRMUEAILSA-N
XLogP-0.83
TPSA111.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide with MolForge

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Related Compounds

imidazo[1,2-a]pyrazin-2-ylmethanamine;dihydrochloride
CID 138040926
[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 162628082
2-(2,2-dimethylpropyl)imidazo[1,2-a]pyrazine
CID 58459584
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidine-3-carboxamide
CID 119882742
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]cyclohexanecarboxamide
CID 3244515
4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)benzamide
CID 163316845
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361911
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride
CID 120938055
N-(imidazo[1,2-a]pyrazin-6-ylmethyl)-4-piperidin-4-ylbenzamide
CID 86701998
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-(piperidin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 166270307
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 41042024
N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 119882870

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide?
The IUPAC name of (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide (CID 162638744) is (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide.
What is the SMILES notation for (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide?
The canonical SMILES for (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide is C[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)NCc1cn2ccncc2n1.
What is the InChIKey of (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide?
The InChIKey is HWRHNHHJOGZVGC-CRMUEAILSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-9-14(11-5-19-6-12(11)16(24)15(9)23)17(25)20-4-10-8-22-3-2-18-7-13(22)21-10/h2-3,7-9,11-12,14-16,19,23-24H,4-6H2,1H3,(H,20,25)/t9-,11+,12+,14+,15+,16+/m1/s1.
What are the key properties of (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide?
(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide has a molecular weight of 345.40 g/mol, XLogP of -0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4-carboxamide is sourced from PubChem (CID 162638744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).