6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C27H23N5O2 — CID 53447595

IUPAC6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESN#CC1=C(N)OC2NNC(c3ccccc3)C2C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C27H23N5O2/c28-15-20-24(29)34-25-22(23(30-31-25)18-11-5-2-6-12-18)27(20)19-13-7-8-14-21(19)32(26(27)33)16-17-9-3-1-4-10-17/h1-14,22-23,25,30-31H,16,29H2
InChIKeyXRXZKMDBEVWUSX-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.99
Rot. Bonds3

About 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 53447595) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID53447595
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESN#CC1=C(N)OC2NNC(c3ccccc3)C2C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C27H23N5O2/c28-15-20-24(29)34-25-22(23(30-31-25)18-11-5-2-6-12-18)27(20)19-13-7-8-14-21(19)32(26(27)33)16-17-9-3-1-4-10-17/h1-14,22-23,25,30-31H,16,29H2
InChIKeyXRXZKMDBEVWUSX-UHFFFAOYSA-N
XLogP2.99
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 53447595) is 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is N#CC1=C(N)OC2NNC(c3ccccc3)C2C12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is XRXZKMDBEVWUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c28-15-20-24(29)34-25-22(23(30-31-25)18-11-5-2-6-12-18)27(20)19-13-7-8-14-21(19)32(26(27)33)16-17-9-3-1-4-10-17/h1-14,22-23,25,30-31H,16,29H2.
What are the key properties of 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 449.51 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1'-benzyl-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 53447595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).