1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

C26H29N3O4 — CID 159200851

IUPAC1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
SMILESC[C@](O)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1.[H][H].[H][H]
InChIInChI=1S/C26H25N3O4.2H2/c1-25(32,17-30)19-8-6-18(7-9-19)24(31)28-14-12-26(13-15-28)23-11-10-20(16-27)29(23)21-4-2-3-5-22(21)33-26;;/h2-11,30,32H,12-15,17H2,1H3;2*1H/t25-;;/m0../s1
InChIKeyKPGPLSHNCRNIAM-WLOLSGMKSA-N
MW447.54 g/mol
LogP3.56
Rot. Bonds3

About 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (PubChem CID 159200851) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
PubChem CID159200851
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
SMILESC[C@](O)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1.[H][H].[H][H]
InChIInChI=1S/C26H25N3O4.2H2/c1-25(32,17-30)19-8-6-18(7-9-19)24(31)28-14-12-26(13-15-28)23-11-10-20(16-27)29(23)21-4-2-3-5-22(21)33-26;;/h2-11,30,32H,12-15,17H2,1H3;2*1H/t25-;;/m0../s1
InChIKeyKPGPLSHNCRNIAM-WLOLSGMKSA-N
XLogP3.56
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?
The IUPAC name of 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (CID 159200851) is 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.
What is the SMILES notation for 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?
The canonical SMILES for 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is C[C@](O)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1.[H][H].[H][H].
What is the InChIKey of 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?
The InChIKey is KPGPLSHNCRNIAM-WLOLSGMKSA-N. The full InChI is InChI=1S/C26H25N3O4.2H2/c1-25(32,17-30)19-8-6-18(7-9-19)24(31)28-14-12-26(13-15-28)23-11-10-20(16-27)29(23)21-4-2-3-5-22(21)33-26;;/h2-11,30,32H,12-15,17H2,1H3;2*1H/t25-;;/m0../s1.
What are the key properties of 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?
1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen has a molecular weight of 447.54 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is sourced from PubChem (CID 159200851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).