2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate

C29H30Cl3N7O8 — CID 157483321

IUPAC2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
SMILESC=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4c(OC)ccc5ccccc45)C(O)(O)[C@]23N1
InChIInChI=1S/C29H30Cl3N7O8/c1-14-33-23-17(11-38-20(40)9-10-21(38)41)34-25(36-26(43)47-13-27(30,31)32)39-12-19(29(44,45)28(23,39)37-14)35-24(42)22-16-6-4-3-5-15(16)7-8-18(22)46-2/h3-8,17,19,23,33,37,44-45H,1,9-13H2,2H3,(H,35,42)(H,34,36,43)/t17-,19?,23-,28-/m0/s1
InChIKeyIOOWVTFNSWTCFL-HWKCSLHASA-N
MW710.96 g/mol
LogP0.66
Rot. Bonds6

About 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate

2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (PubChem CID 157483321) has the molecular formula C29H30Cl3N7O8 and a molecular weight of 710.96 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
PubChem CID157483321
Molecular FormulaC29H30Cl3N7O8
Molecular Weight710.96 g/mol
Exact Mass709.12
IUPAC Name2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
SMILESC=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4c(OC)ccc5ccccc45)C(O)(O)[C@]23N1
InChIInChI=1S/C29H30Cl3N7O8/c1-14-33-23-17(11-38-20(40)9-10-21(38)41)34-25(36-26(43)47-13-27(30,31)32)39-12-19(29(44,45)28(23,39)37-14)35-24(42)22-16-6-4-3-5-15(16)7-8-18(22)46-2/h3-8,17,19,23,33,37,44-45H,1,9-13H2,2H3,(H,35,42)(H,34,36,43)/t17-,19?,23-,28-/m0/s1
InChIKeyIOOWVTFNSWTCFL-HWKCSLHASA-N
XLogP0.66
TPSA194.16 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (CID 157483321) is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is C=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4c(OC)ccc5ccccc45)C(O)(O)[C@]23N1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?
The InChIKey is IOOWVTFNSWTCFL-HWKCSLHASA-N. The full InChI is InChI=1S/C29H30Cl3N7O8/c1-14-33-23-17(11-38-20(40)9-10-21(38)41)34-25(36-26(43)47-13-27(30,31)32)39-12-19(29(44,45)28(23,39)37-14)35-24(42)22-16-6-4-3-5-15(16)7-8-18(22)46-2/h3-8,17,19,23,33,37,44-45H,1,9-13H2,2H3,(H,35,42)(H,34,36,43)/t17-,19?,23-,28-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?
2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate has a molecular weight of 710.96 g/mol, XLogP of 0.66, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(2-methoxynaphthalene-1-carbonyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is sourced from PubChem (CID 157483321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).