(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

C34H50N2O7 — CID 143300256

IUPAC(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
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC[C@@H](C)O)C3c3ccc(COCC4C[C@@H]4COC)cc3)cc21
InChIInChI=1S/C34H50N2O7/c1-24(37)19-42-32-17-35-18-33(34(32)27-8-5-25(6-9-27)20-40-23-29-16-28(29)22-39-3)43-21-26-7-10-31-30(15-26)36(12-14-41-31)11-4-13-38-2/h5-10,15,24,28-29,32-35,37H,4,11-14,16-23H2,1-3H3/t24-,28-,29?,32-,33+,34?/m1/s1
InChIKeyVMTMLUOUSYEWDP-WPSFLMCKSA-N
MW598.78 g/mol
LogP3.76
Rot. Bonds17

About (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

(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 (PubChem CID 143300256) has the molecular formula C34H50N2O7 and a molecular weight of 598.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143300256
Molecular FormulaC34H50N2O7
Molecular Weight598.78 g/mol
Exact Mass598.36
IUPAC Name(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
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC[C@@H](C)O)C3c3ccc(COCC4C[C@@H]4COC)cc3)cc21
InChIInChI=1S/C34H50N2O7/c1-24(37)19-42-32-17-35-18-33(34(32)27-8-5-25(6-9-27)20-40-23-29-16-28(29)22-39-3)43-21-26-7-10-31-30(15-26)36(12-14-41-31)11-4-13-38-2/h5-10,15,24,28-29,32-35,37H,4,11-14,16-23H2,1-3H3/t24-,28-,29?,32-,33+,34?/m1/s1
InChIKeyVMTMLUOUSYEWDP-WPSFLMCKSA-N
XLogP3.76
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.78
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

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
(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
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
(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
1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol
CID 67495376
1-[(3S,4R,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 67495844
(2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol
CID 67591471
1-methoxy-3-[(3S,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol
CID 163992669
[2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate
CID 66885990
[(2S)-2-hydroxy-3-[(3S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate
CID 66885989
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC[C@@H](C)O)C3c3ccc(COCC4C[C@@H]4COC)cc3)cc21.
What is the InChIKey of (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?
The InChIKey is VMTMLUOUSYEWDP-WPSFLMCKSA-N. The full InChI is InChI=1S/C34H50N2O7/c1-24(37)19-42-32-17-35-18-33(34(32)27-8-5-25(6-9-27)20-40-23-29-16-28(29)22-39-3)43-21-26-7-10-31-30(15-26)36(12-14-41-31)11-4-13-38-2/h5-10,15,24,28-29,32-35,37H,4,11-14,16-23H2,1-3H3/t24-,28-,29?,32-,33+,34?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 598.78 g/mol, XLogP of 3.76, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143300256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).