3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile

C19H25N3O2 — CID 134690001

IUPAC3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@H](N3CCOCC3)C3OCCCC32)c1
InChIInChI=1S/C19H25N3O2/c20-12-15-3-1-4-16(11-15)13-22-14-18(21-6-9-23-10-7-21)19-17(22)5-2-8-24-19/h1,3-4,11,17-19H,2,5-10,13-14H2/t17?,18-,19?/m0/s1
InChIKeyICWLHNQMQCMTRB-XBMUEBEBSA-N
MW327.43 g/mol
LogP1.62
Rot. Bonds3

About 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile

3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 134690001) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile
PubChem CID134690001
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@H](N3CCOCC3)C3OCCCC32)c1
InChIInChI=1S/C19H25N3O2/c20-12-15-3-1-4-16(11-15)13-22-14-18(21-6-9-23-10-7-21)19-17(22)5-2-8-24-19/h1,3-4,11,17-19H,2,5-10,13-14H2/t17?,18-,19?/m0/s1
InChIKeyICWLHNQMQCMTRB-XBMUEBEBSA-N
XLogP1.62
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile (CID 134690001) is 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2C[C@H](N3CCOCC3)C3OCCCC32)c1.
What is the InChIKey of 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is ICWLHNQMQCMTRB-XBMUEBEBSA-N. The full InChI is InChI=1S/C19H25N3O2/c20-12-15-3-1-4-16(11-15)13-22-14-18(21-6-9-23-10-7-21)19-17(22)5-2-8-24-19/h1,3-4,11,17-19H,2,5-10,13-14H2/t17?,18-,19?/m0/s1.
What are the key properties of 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 134690001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).