benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine

C44H51ClN10O4 — CID 158355432

IUPACbenzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC1CN(C(=O)OCc2ccccc2)C12CCCN(c1ncnc3[nH]ccc13)C2.CC1CN(C(=O)OCc2ccccc2)C12CCCNC2.Clc1ncnc2[nH]ccc12
InChIInChI=1S/C22H25N5O2.C16H22N2O2.C6H4ClN3/c1-16-12-27(21(28)29-13-17-6-3-2-4-7-17)22(16)9-5-11-26(14-22)20-18-8-10-23-19(18)24-15-25-20;1-13-10-18(16(13)8-5-9-17-12-16)15(19)20-11-14-6-3-2-4-7-14;7-5-4-1-2-8-6(4)10-3-9-5/h2-4,6-8,10,15-16H,5,9,11-14H2,1H3,(H,23,24,25);2-4,6-7,13,17H,5,8-12H2,1H3;1-3H,(H,8,9,10)
InChIKeyGSUVGCUWBWAESW-UHFFFAOYSA-N
MW819.41 g/mol
LogP7.59
Rot. Bonds5

About benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine

benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158355432) has the molecular formula C44H51ClN10O4 and a molecular weight of 819.41 g/mol. Its IUPAC name is benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Namebenzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID158355432
Molecular FormulaC44H51ClN10O4
Molecular Weight819.41 g/mol
Exact Mass818.38
IUPAC Namebenzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC1CN(C(=O)OCc2ccccc2)C12CCCN(c1ncnc3[nH]ccc13)C2.CC1CN(C(=O)OCc2ccccc2)C12CCCNC2.Clc1ncnc2[nH]ccc12
InChIInChI=1S/C22H25N5O2.C16H22N2O2.C6H4ClN3/c1-16-12-27(21(28)29-13-17-6-3-2-4-7-17)22(16)9-5-11-26(14-22)20-18-8-10-23-19(18)24-15-25-20;1-13-10-18(16(13)8-5-9-17-12-16)15(19)20-11-14-6-3-2-4-7-14;7-5-4-1-2-8-6(4)10-3-9-5/h2-4,6-8,10,15-16H,5,9,11-14H2,1H3,(H,23,24,25);2-4,6-7,13,17H,5,8-12H2,1H3;1-3H,(H,8,9,10)
InChIKeyGSUVGCUWBWAESW-UHFFFAOYSA-N
XLogP7.59
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.41
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 134504541
Benzyl (2S,5R)-5-((2-chloro-7H-pyrrolo[2,3-D]pyrimidin-4-YL)amino)-2-methylpiperidine-1-carboxylate
CID 140780928
3,3-difluoro-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diaza-spiro[3.5]nonane-1-carboxylic acid benzyl ester
CID 58293292
benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 158138810
benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 158622422
tert-butyl 6-chloro-3-[2-[[(3S)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 168865734
benzyl 1-(1H-pyrrolo[2,3-b]pyridine-4-yl)octahydro-4H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967198
benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-4H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967632
(4-chlorophenyl)methyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967691
benzyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 56967944
3-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.5]nonane-1-carboxylic acid benzyl ester
CID 58293288
6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.5]nonane-1-carboxylic acid benzyl ester
CID 58293361

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine (CID 158355432) is benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine is CC1CN(C(=O)OCc2ccccc2)C12CCCN(c1ncnc3[nH]ccc13)C2.CC1CN(C(=O)OCc2ccccc2)C12CCCNC2.Clc1ncnc2[nH]ccc12.
What is the InChIKey of benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is GSUVGCUWBWAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C16H22N2O2.C6H4ClN3/c1-16-12-27(21(28)29-13-17-6-3-2-4-7-17)22(16)9-5-11-26(14-22)20-18-8-10-23-19(18)24-15-25-20;1-13-10-18(16(13)8-5-9-17-12-16)15(19)20-11-14-6-3-2-4-7-14;7-5-4-1-2-8-6(4)10-3-9-5/h2-4,6-8,10,15-16H,5,9,11-14H2,1H3,(H,23,24,25);2-4,6-7,13,17H,5,8-12H2,1H3;1-3H,(H,8,9,10).
What are the key properties of benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 819.41 g/mol, XLogP of 7.59, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158355432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).