[(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

C33H49N3O10 — CID 66885989

IUPAC[(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
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC[C@H](O)CO[N+](=O)[O-])[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21
InChIInChI=1S/C33H49N3O10/c1-24(18-41-3)19-42-20-25-5-8-27(9-6-25)33-31(16-34-17-32(33)45-22-28(37)23-46-36(38)39)44-21-26-7-10-30-29(15-26)35(12-14-43-30)11-4-13-40-2/h5-10,15,24,28,31-34,37H,4,11-14,16-23H2,1-3H3/t24-,28-,31-,32+,33+/m0/s1
InChIKeyDJHUTYQHKWMFQG-HEAZRCRDSA-N
MW647.77 g/mol
LogP2.95
Rot. Bonds20

About [(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

[(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 (PubChem CID 66885989) has the molecular formula C33H49N3O10 and a molecular weight of 647.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID66885989
Molecular FormulaC33H49N3O10
Molecular Weight647.77 g/mol
Exact Mass647.34
IUPAC Name[(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
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC[C@H](O)CO[N+](=O)[O-])[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21
InChIInChI=1S/C33H49N3O10/c1-24(18-41-3)19-42-20-25-5-8-27(9-6-25)33-31(16-34-17-32(33)45-22-28(37)23-46-36(38)39)44-21-26-7-10-30-29(15-26)35(12-14-43-30)11-4-13-40-2/h5-10,15,24,28,31-34,37H,4,11-14,16-23H2,1-3H3/t24-,28-,31-,32+,33+/m0/s1
InChIKeyDJHUTYQHKWMFQG-HEAZRCRDSA-N
XLogP2.95
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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 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

[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
[(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]methyl nitrate
CID 66898354
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
(3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68851426
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
(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
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
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
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-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol
CID 67496979
[(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate
CID 66885581
[(2R)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate
CID 66886225

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC[C@H](O)CO[N+](=O)[O-])[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21.
What is the InChIKey of [(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?
The InChIKey is DJHUTYQHKWMFQG-HEAZRCRDSA-N. The full InChI is InChI=1S/C33H49N3O10/c1-24(18-41-3)19-42-20-25-5-8-27(9-6-25)33-31(16-34-17-32(33)45-22-28(37)23-46-36(38)39)44-21-26-7-10-30-29(15-26)35(12-14-43-30)11-4-13-40-2/h5-10,15,24,28,31-34,37H,4,11-14,16-23H2,1-3H3/t24-,28-,31-,32+,33+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 647.77 g/mol, XLogP of 2.95, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 66885989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).