N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate

C31H36N2O5 — CID 145307117

IUPACN-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate
SMILESC/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(OC)nc3)cc2)c1.COC=O
InChIInChI=1S/C29H32N2O3.C2H4O2/c1-3-8-21-9-7-12-26(19-21)31(28(32)23-10-5-4-6-11-23)29(33)24-15-13-22(14-16-24)25-17-18-27(34-2)30-20-25;1-4-2-3/h3,7-9,12-20,23,29,33H,4-6,10-11H2,1-2H3;2H,1H3/b8-3+;
InChIKeyUOIVIYHVYPBHDG-DCDCITSCSA-N
MW516.64 g/mol
LogP6.18
Rot. Bonds8

About N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate

N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate (PubChem CID 145307117) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate.

Molecular Properties

Compound NameN-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate
PubChem CID145307117
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC NameN-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate
SMILESC/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(OC)nc3)cc2)c1.COC=O
InChIInChI=1S/C29H32N2O3.C2H4O2/c1-3-8-21-9-7-12-26(19-21)31(28(32)23-10-5-4-6-11-23)29(33)24-15-13-22(14-16-24)25-17-18-27(34-2)30-20-25;1-4-2-3/h3,7-9,12-20,23,29,33H,4-6,10-11H2,1-2H3;2H,1H3/b8-3+;
InChIKeyUOIVIYHVYPBHDG-DCDCITSCSA-N
XLogP6.18
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 144922399
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate
CID 144922304
methyl 2-[3-[cyclohexanecarbonyl-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate
CID 145157214
N-[deuterio-[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
CID 157268158
N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane
CID 145157018
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane
CID 144922429
N-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-N-[3-[(2-oxooxan-4-yl)methyl]phenyl]cyclohexanecarboxamide
CID 144922391
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717239
methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 146555283
N-(6-methoxy-3-pyridinyl)-N-methyloxane-4-carboxamide
CID 75418464
4-[(2-cyclohexylacetyl)amino]-N-(6-methoxy-3-pyridinyl)-N-methylcyclohexane-1-carboxamide
CID 60622821

Frequently Asked Questions

What is the IUPAC name of N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate?
The IUPAC name of N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate (CID 145307117) is N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate.
What is the SMILES notation for N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate?
The canonical SMILES for N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate is C/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(OC)nc3)cc2)c1.COC=O.
What is the InChIKey of N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate?
The InChIKey is UOIVIYHVYPBHDG-DCDCITSCSA-N. The full InChI is InChI=1S/C29H32N2O3.C2H4O2/c1-3-8-21-9-7-12-26(19-21)31(28(32)23-10-5-4-6-11-23)29(33)24-15-13-22(14-16-24)25-17-18-27(34-2)30-20-25;1-4-2-3/h3,7-9,12-20,23,29,33H,4-6,10-11H2,1-2H3;2H,1H3/b8-3+;.
What are the key properties of N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate?
N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate has a molecular weight of 516.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate is sourced from PubChem (CID 145307117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).