[(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol

C37H56N4O14 — CID 134595063

IUPAC[(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol
SMILESCOc1cc(C(CN2CCCC[C@H]2CO)(OC)OC)c([N+](=O)[O-])cc1OCCCOc1cc([N+](=O)[O-])c(C(CN2CCCC[C@H]2CO)(OC)OC)cc1OC
InChIInChI=1S/C37H56N4O14/c1-48-32-18-28(36(50-3,51-4)24-38-14-9-7-12-26(38)22-42)30(40(44)45)20-34(32)54-16-11-17-55-35-21-31(41(46)47)29(19-33(35)49-2)37(52-5,53-6)25-39-15-10-8-13-27(39)23-43/h18-21,26-27,42-43H,7-17,22-25H2,1-6H3/t26-,27-/m0/s1
InChIKeyOIEWNRMLTJBIRF-SVBPBHIXSA-N
MW780.87 g/mol
LogP3.95
Rot. Bonds22

About [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol

[(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol (PubChem CID 134595063) has the molecular formula C37H56N4O14 and a molecular weight of 780.87 g/mol. Its IUPAC name is [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol
PubChem CID134595063
Molecular FormulaC37H56N4O14
Molecular Weight780.87 g/mol
Exact Mass780.38
IUPAC Name[(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol
SMILESCOc1cc(C(CN2CCCC[C@H]2CO)(OC)OC)c([N+](=O)[O-])cc1OCCCOc1cc([N+](=O)[O-])c(C(CN2CCCC[C@H]2CO)(OC)OC)cc1OC
InChIInChI=1S/C37H56N4O14/c1-48-32-18-28(36(50-3,51-4)24-38-14-9-7-12-26(38)22-42)30(40(44)45)20-34(32)54-16-11-17-55-35-21-31(41(46)47)29(19-33(35)49-2)37(52-5,53-6)25-39-15-10-8-13-27(39)23-43/h18-21,26-27,42-43H,7-17,22-25H2,1-6H3/t26-,27-/m0/s1
InChIKeyOIEWNRMLTJBIRF-SVBPBHIXSA-N
XLogP3.95
TPSA207.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.87
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol (CID 134595063) is [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol is COc1cc(C(CN2CCCC[C@H]2CO)(OC)OC)c([N+](=O)[O-])cc1OCCCOc1cc([N+](=O)[O-])c(C(CN2CCCC[C@H]2CO)(OC)OC)cc1OC.
What is the InChIKey of [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol?
The InChIKey is OIEWNRMLTJBIRF-SVBPBHIXSA-N. The full InChI is InChI=1S/C37H56N4O14/c1-48-32-18-28(36(50-3,51-4)24-38-14-9-7-12-26(38)22-42)30(40(44)45)20-34(32)54-16-11-17-55-35-21-31(41(46)47)29(19-33(35)49-2)37(52-5,53-6)25-39-15-10-8-13-27(39)23-43/h18-21,26-27,42-43H,7-17,22-25H2,1-6H3/t26-,27-/m0/s1.
What are the key properties of [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol?
[(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol has a molecular weight of 780.87 g/mol, XLogP of 3.95, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[4-[3-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1,1-dimethoxyethyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-2,2-dimethoxyethyl]piperidin-2-yl]methanol is sourced from PubChem (CID 134595063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).