(1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile

C15H18N4O3 — CID 40823485

IUPAC(1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile
SMILESCCCc1[nH]nc2c1[C@]1(CC[C@H]3CO[C@@H]1O3)C(C#N)=C(N)O2
InChIInChI=1S/C15H18N4O3/c1-2-3-10-11-13(19-18-10)22-12(17)9(6-16)15(11)5-4-8-7-20-14(15)21-8/h8,14H,2-5,7,17H2,1H3,(H,18,19)/t8-,14+,15-/m0/s1
InChIKeyOFMOODVUJLVUEI-SVGYWBMUSA-N
MW302.33 g/mol
LogP1.22
Rot. Bonds2

About (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile

(1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile (PubChem CID 40823485) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile.

Molecular Properties

Compound Name(1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile
PubChem CID40823485
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile
SMILESCCCc1[nH]nc2c1[C@]1(CC[C@H]3CO[C@@H]1O3)C(C#N)=C(N)O2
InChIInChI=1S/C15H18N4O3/c1-2-3-10-11-13(19-18-10)22-12(17)9(6-16)15(11)5-4-8-7-20-14(15)21-8/h8,14H,2-5,7,17H2,1H3,(H,18,19)/t8-,14+,15-/m0/s1
InChIKeyOFMOODVUJLVUEI-SVGYWBMUSA-N
XLogP1.22
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile with MolForge

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Related Compounds

(1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile
CID 40823483
(3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile
CID 7066706
(3'S,4S)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
CID 7066705
(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 939320
6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
CID 1397908
(2'R,4S)-6-amino-2',3-dimethylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 944487
(4S)-6-amino-4-propan-2-yl-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 742389
dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
CID 102339471
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592
(4S)-6-amino-2'-oxo-1'-propan-2-yl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1395708
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
6-amino-4-(furan-2-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3126434

Frequently Asked Questions

What is the IUPAC name of (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile?
The IUPAC name of (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile (CID 40823485) is (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile.
What is the SMILES notation for (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile?
The canonical SMILES for (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile is CCCc1[nH]nc2c1[C@]1(CC[C@H]3CO[C@@H]1O3)C(C#N)=C(N)O2.
What is the InChIKey of (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile?
The InChIKey is OFMOODVUJLVUEI-SVGYWBMUSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-3-10-11-13(19-18-10)22-12(17)9(6-16)15(11)5-4-8-7-20-14(15)21-8/h8,14H,2-5,7,17H2,1H3,(H,18,19)/t8-,14+,15-/m0/s1.
What are the key properties of (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile?
(1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile is sourced from PubChem (CID 40823485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).