N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide

C20H29N5O2 — CID 98688861

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O
InChIInChI=1S/C20H29N5O2/c1-13-7-6-8-15(14(13)2)22-17(26)11-24-12-21-19-18(20(24)27)23-16-9-4-3-5-10-25(16)19/h12-15H,3-11H2,1-2H3,(H,22,26)/t13-,14+,15-/m1/s1
InChIKeyYFQQPJGAAAXPSY-QLFBSQMISA-N
MW371.49 g/mol
LogP2.26
Rot. Bonds3

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide (PubChem CID 98688861) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
PubChem CID98688861
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O
InChIInChI=1S/C20H29N5O2/c1-13-7-6-8-15(14(13)2)22-17(26)11-24-12-21-19-18(20(24)27)23-16-9-4-3-5-10-25(16)19/h12-15H,3-11H2,1-2H3,(H,22,26)/t13-,14+,15-/m1/s1
InChIKeyYFQQPJGAAAXPSY-QLFBSQMISA-N
XLogP2.26
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide (CID 98688861) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The InChIKey is YFQQPJGAAAXPSY-QLFBSQMISA-N. The full InChI is InChI=1S/C20H29N5O2/c1-13-7-6-8-15(14(13)2)22-17(26)11-24-12-21-19-18(20(24)27)23-16-9-4-3-5-10-25(16)19/h12-15H,3-11H2,1-2H3,(H,22,26)/t13-,14+,15-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide has a molecular weight of 371.49 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide is sourced from PubChem (CID 98688861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).