4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile

C25H31N3O4 — CID 70313441

IUPAC4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)C3c3ccc(C#N)cc3)cc21
InChIInChI=1S/C25H31N3O4/c1-30-11-2-9-28-10-12-31-23-8-5-19(13-21(23)28)17-32-24-16-27-15-22(29)25(24)20-6-3-18(14-26)4-7-20/h3-8,13,22,24-25,27,29H,2,9-12,15-17H2,1H3/t22-,24+,25?/m1/s1
InChIKeyUIIBAIVVHNOWOG-JNLGJKASSA-N
MW437.54 g/mol
LogP2.43
Rot. Bonds8

About 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile

4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile (PubChem CID 70313441) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile
PubChem CID70313441
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)C3c3ccc(C#N)cc3)cc21
InChIInChI=1S/C25H31N3O4/c1-30-11-2-9-28-10-12-31-23-8-5-19(13-21(23)28)17-32-24-16-27-15-22(29)25(24)20-6-3-18(14-26)4-7-20/h3-8,13,22,24-25,27,29H,2,9-12,15-17H2,1H3/t22-,24+,25?/m1/s1
InChIKeyUIIBAIVVHNOWOG-JNLGJKASSA-N
XLogP2.43
TPSA86.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 42644110
(3S,4S,5R)-4-[4-[[(1S,2S)-2-(methoxymethyl)cyclopropyl]methoxymethyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 67497115
(3S,4S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(4-propan-2-yloxyphenoxy)phenyl]piperidin-3-ol
CID 58000471
(3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68838309
(3S,5R)-4-[4-(3,4-dimethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 67583899
(3S,4S,5R)-4-[4-(3,4-dimethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 58000487
(3S,4S,5R)-4-[4-[3-(2-methoxyethoxy)phenoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 58000480
(3S,5R)-4-[4-(3-chlorophenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 67585092
(3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 58000458
6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 67378856
4-[4-(3-chloro-4-methoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 68574743
(3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 67583207

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile (CID 70313441) is 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)C3c3ccc(C#N)cc3)cc21.
What is the InChIKey of 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile?
The InChIKey is UIIBAIVVHNOWOG-JNLGJKASSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-30-11-2-9-28-10-12-31-23-8-5-19(13-21(23)28)17-32-24-16-27-15-22(29)25(24)20-6-3-18(14-26)4-7-20/h3-8,13,22,24-25,27,29H,2,9-12,15-17H2,1H3/t22-,24+,25?/m1/s1.
What are the key properties of 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile?
4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile has a molecular weight of 437.54 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 70313441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).