tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C35H44N6O6 — CID 130418698

IUPACtert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)[C@H]2C[C@@H](n3ccc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)CC1
InChIInChI=1S/C35H44N6O6/c1-33(2,3)47-32(44)39-18-14-35(15-19-39)13-9-16-41(35)31(43)24-20-25(27-26(24)45-34(4,5)46-27)40-17-12-23-28(36-21-37-29(23)40)38-30(42)22-10-7-6-8-11-22/h6-8,10-12,17,21,24-27H,9,13-16,18-20H2,1-5H3,(H,36,37,38,42)/t24-,25+,26+,27-/m0/s1
InChIKeyNAAKVZNUUZVJKT-YAOOYPAMSA-N
MW644.77 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 130418698) has the molecular formula C35H44N6O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID130418698
Molecular FormulaC35H44N6O6
Molecular Weight644.77 g/mol
Exact Mass644.33
IUPAC Nametert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)[C@H]2C[C@@H](n3ccc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)CC1
InChIInChI=1S/C35H44N6O6/c1-33(2,3)47-32(44)39-18-14-35(15-19-39)13-9-16-41(35)31(43)24-20-25(27-26(24)45-34(4,5)46-27)40-17-12-23-28(36-21-37-29(23)40)38-30(42)22-10-7-6-8-11-22/h6-8,10-12,17,21,24-27H,9,13-16,18-20H2,1-5H3,(H,36,37,38,42)/t24-,25+,26+,27-/m0/s1
InChIKeyNAAKVZNUUZVJKT-YAOOYPAMSA-N
XLogP5.16
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418941
tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418736
tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 167460633
tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 155122231
tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 130419101
N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 157138943
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412
N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 77234462
tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol
CID 145365006
7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 67816524
[(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate
CID 163646996
tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418635

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 130418698) is tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)[C@H]2C[C@@H](n3ccc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)CC1.
What is the InChIKey of tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is NAAKVZNUUZVJKT-YAOOYPAMSA-N. The full InChI is InChI=1S/C35H44N6O6/c1-33(2,3)47-32(44)39-18-14-35(15-19-39)13-9-16-41(35)31(43)24-20-25(27-26(24)45-34(4,5)46-27)40-17-12-23-28(36-21-37-29(23)40)38-30(42)22-10-7-6-8-11-22/h6-8,10-12,17,21,24-27H,9,13-16,18-20H2,1-5H3,(H,36,37,38,42)/t24-,25+,26+,27-/m0/s1.
What are the key properties of tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 644.77 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 130418698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).