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

C22H25N5O2 — CID 58293288

IUPACbenzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C22H25N5O2/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/h2-4,6-8,10,15-16H,5,9,11-14H2,1H3,(H,23,24,25)
InChIKeyYRHZTVGNSKZFOO-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.59
Rot. Bonds3

About benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-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 (PubChem CID 58293288) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate
PubChem CID58293288
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Namebenzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C22H25N5O2/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/h2-4,6-8,10,15-16H,5,9,11-14H2,1H3,(H,23,24,25)
InChIKeyYRHZTVGNSKZFOO-UHFFFAOYSA-N
XLogP3.59
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate?
The IUPAC name of benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate (CID 58293288) is benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate.
What is the SMILES notation for benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate?
The canonical SMILES for benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate is CC1CN(C(=O)OCc2ccccc2)C12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate?
The InChIKey is YRHZTVGNSKZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/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/h2-4,6-8,10,15-16H,5,9,11-14H2,1H3,(H,23,24,25).
What are the key properties of benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-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 has a molecular weight of 391.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate is sourced from PubChem (CID 58293288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).