Nicomol

C34H32N4O9 — CID 34081

IUPAC[2-hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate
SMILESC1CC(C(C(C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3)O)(COC(=O)C4=CN=CC=C4)COC(=O)C5=CN=CC=C5
InChIInChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2
InChIKeyVRAHPESAMYMDQI-UHFFFAOYSA-N
MW640.60 g/mol
LogP2.80
Rot. Bonds16

About Nicomol

Nicomol (PubChem CID 34081) has the molecular formula C34H32N4O9 and a molecular weight of 640.60 g/mol. Its IUPAC name is [2-hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound NameNicomol
PubChem CID34081
Molecular FormulaC34H32N4O9
Molecular Weight640.60 g/mol
Exact Mass640.22
IUPAC Name[2-hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate
SMILESC1CC(C(C(C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3)O)(COC(=O)C4=CN=CC=C4)COC(=O)C5=CN=CC=C5
InChIInChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2
InChIKeyVRAHPESAMYMDQI-UHFFFAOYSA-N
XLogP2.80
TPSA177.00 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms47
Complexity926

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Niceritrol
CID 4476
Nicofuranose
CID 25495
Inositol Hexanicotinate
CID 3720
Hepronicate
CID 3588
Scutebarbatine A
CID 45110781
Sorbinicate
CID 3058386
Glucitol hexanicotinate, hydrochloride
CID 3058385
3-Pyridinecarboxylic acid, 2,9-diethyl-2,9-dimethyl-1,10-decanediyl ester
CID 3069686
3-Pyridinecarboxylic acid, 2,9-dimethyl-2,9-dipropyl-1,10-decanediyl ester
CID 3069687
3-Pyridinecarboxylic acid, 2,9-dibutyl-2,9-dimethyl-1,10-decanediyl ester
CID 3069688
3-Pyridinecarboxylic acid, 2,10-diethyl-2,10-dimethyl-1,11-undecanediyl ester
CID 3069689
3-Pyridinecarboxylic acid, 2,11-diethyl-2,11-dimethyl-1,12-dodecanediyl ester
CID 3069690

Frequently Asked Questions

What is the IUPAC name of Nicomol?
The IUPAC name of Nicomol (CID 34081) is [2-hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate.
What is the SMILES notation for Nicomol?
The canonical SMILES for Nicomol is C1CC(C(C(C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3)O)(COC(=O)C4=CN=CC=C4)COC(=O)C5=CN=CC=C5.
What is the InChIKey of Nicomol?
The InChIKey is VRAHPESAMYMDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2.
What are the key properties of Nicomol?
Nicomol has a molecular weight of 640.60 g/mol, XLogP of 2.80, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Nicomol is sourced from PubChem (CID 34081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).