(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

C31H44N2O6 — CID 67497115

IUPAC(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
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(COC[C@H]4C[C@@H]4COC)cc3)cc21
InChIInChI=1S/C31H44N2O6/c1-35-12-3-10-33-11-13-38-29-9-6-23(14-27(29)33)19-39-30-17-32-16-28(34)31(30)24-7-4-22(5-8-24)18-37-21-26-15-25(26)20-36-2/h4-9,14,25-26,28,30-32,34H,3,10-13,15-21H2,1-2H3/t25-,26-,28-,30+,31+/m1/s1
InChIKeyMRPORZUPJBAGSA-ZTLBFRGQSA-N
MW540.70 g/mol
LogP3.35
Rot. Bonds14

About (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

(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 (PubChem CID 67497115) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67497115
Molecular FormulaC31H44N2O6
Molecular Weight540.70 g/mol
Exact Mass540.32
IUPAC Name(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
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(COC[C@H]4C[C@@H]4COC)cc3)cc21
InChIInChI=1S/C31H44N2O6/c1-35-12-3-10-33-11-13-38-29-9-6-23(14-27(29)33)19-39-30-17-32-16-28(34)31(30)24-7-4-22(5-8-24)18-37-21-26-15-25(26)20-36-2/h4-9,14,25-26,28,30-32,34H,3,10-13,15-21H2,1-2H3/t25-,26-,28-,30+,31+/m1/s1
InChIKeyMRPORZUPJBAGSA-ZTLBFRGQSA-N
XLogP3.35
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R)-1-[(3S,5R)-4-[4-[[(2S)-2-(methoxymethyl)cyclopropyl]methoxymethyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol
CID 143300256
4-[(3S,5R)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]benzonitrile
CID 70313441
(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)-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
1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol
CID 67496979
3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine
CID 71169929
(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,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
(2S)-4-[(3S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol
CID 67593851
1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol
CID 67496038
4-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol
CID 67496699
(4S)-4-[4-[3-(3-methoxypropoxy)cyclohexyl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 11949800

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(COC[C@H]4C[C@@H]4COC)cc3)cc21.
What is the InChIKey of (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?
The InChIKey is MRPORZUPJBAGSA-ZTLBFRGQSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-35-12-3-10-33-11-13-38-29-9-6-23(14-27(29)33)19-39-30-17-32-16-28(34)31(30)24-7-4-22(5-8-24)18-37-21-26-15-25(26)20-36-2/h4-9,14,25-26,28,30-32,34H,3,10-13,15-21H2,1-2H3/t25-,26-,28-,30+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.70 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67497115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).