2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

C21H32N4O3 — CID 171353581

IUPAC2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCCCC2)C1(C)C
InChIInChI=1S/C21H32N4O3/c1-14(26)25-15-12-22-17(24-18(27)28-13-19(2,3)4)23-16(15)21(20(25,5)6)10-8-7-9-11-21/h12H,7-11,13H2,1-6H3,(H,22,23,24,27)
InChIKeyIMAMZGOYNNFNBX-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.42
Rot. Bonds2

About 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (PubChem CID 171353581) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
PubChem CID171353581
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCCCC2)C1(C)C
InChIInChI=1S/C21H32N4O3/c1-14(26)25-15-12-22-17(24-18(27)28-13-19(2,3)4)23-16(15)21(20(25,5)6)10-8-7-9-11-21/h12H,7-11,13H2,1-6H3,(H,22,23,24,27)
InChIKeyIMAMZGOYNNFNBX-UHFFFAOYSA-N
XLogP4.42
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The IUPAC name of 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (CID 171353581) is 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is CC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCCCC2)C1(C)C.
What is the InChIKey of 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The InChIKey is IMAMZGOYNNFNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-14(26)25-15-12-22-17(24-18(27)28-13-19(2,3)4)23-16(15)21(20(25,5)6)10-8-7-9-11-21/h12H,7-11,13H2,1-6H3,(H,22,23,24,27).
What are the key properties of 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate has a molecular weight of 388.51 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is sourced from PubChem (CID 171353581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).