N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C28H36N8O5 — CID 159176851

IUPACN-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESNC1=N[C@H]2[C@H](CN3C(=O)C4CCCCC4C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
InChIInChI=1S/C28H36N8O5/c29-25-33-21-19(12-35-23(38)17-9-3-4-10-18(17)24(35)39)31-26(30)36-13-20(28(40,41)27(21,36)34-25)32-22(37)16-11-5-7-14-6-1-2-8-15(14)16/h5,7,11,17-21,40-41H,1-4,6,8-10,12-13H2,(H2,30,31)(H,32,37)(H3,29,33,34)/t17?,18?,19-,20?,21-,27-/m0/s1
InChIKeyFWHFRGLGFKOPGW-ZUOXLSITSA-N
MW564.65 g/mol
LogP-1.48
Rot. Bonds4

About N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide

N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 159176851) has the molecular formula C28H36N8O5 and a molecular weight of 564.65 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID159176851
Molecular FormulaC28H36N8O5
Molecular Weight564.65 g/mol
Exact Mass564.28
IUPAC NameN-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESNC1=N[C@H]2[C@H](CN3C(=O)C4CCCCC4C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
InChIInChI=1S/C28H36N8O5/c29-25-33-21-19(12-35-23(38)17-9-3-4-10-18(17)24(35)39)31-26(30)36-13-20(28(40,41)27(21,36)34-25)32-22(37)16-11-5-7-14-6-1-2-8-15(14)16/h5,7,11,17-21,40-41H,1-4,6,8-10,12-13H2,(H2,30,31)(H,32,37)(H3,29,33,34)/t17?,18?,19-,20?,21-,27-/m0/s1
InChIKeyFWHFRGLGFKOPGW-ZUOXLSITSA-N
XLogP-1.48
TPSA198.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide with MolForge

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Related Compounds

N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 166717346
N-[(10R,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 163637463
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 164845819
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 130335147
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 130343783
(9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide
CID 166855396
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 153469652
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-ethyl-3-methylbenzamide
CID 146530684
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-ethyl-3-methylbenzamide
CID 164845893
N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide
CID 166933886
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide
CID 153469588
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide
CID 153469505

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 159176851) is N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide is NC1=N[C@H]2[C@H](CN3C(=O)C4CCCCC4C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1.
What is the InChIKey of N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is FWHFRGLGFKOPGW-ZUOXLSITSA-N. The full InChI is InChI=1S/C28H36N8O5/c29-25-33-21-19(12-35-23(38)17-9-3-4-10-18(17)24(35)39)31-26(30)36-13-20(28(40,41)27(21,36)34-25)32-22(37)16-11-5-7-14-6-1-2-8-15(14)16/h5,7,11,17-21,40-41H,1-4,6,8-10,12-13H2,(H2,30,31)(H,32,37)(H3,29,33,34)/t17?,18?,19-,20?,21-,27-/m0/s1.
What are the key properties of N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 564.65 g/mol, XLogP of -1.48, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 159176851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).