methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

C22H39N3O5 — CID 163125775

IUPACmethyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1CC2NCN(CC3CCC(OC)CC3)C2CN1CC1CCC(CO)O1
InChIInChI=1S/C22H39N3O5/c1-28-16-5-3-15(4-6-16)10-25-14-23-19-9-20(22(27)29-2)24(12-21(19)25)11-17-7-8-18(13-26)30-17/h15-21,23,26H,3-14H2,1-2H3
InChIKeyDWQJTFDRIIBTMW-UHFFFAOYSA-N
MW425.57 g/mol
LogP0.58
Rot. Bonds7

About methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 163125775) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID163125775
Molecular FormulaC22H39N3O5
Molecular Weight425.57 g/mol
Exact Mass425.29
IUPAC Namemethyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1CC2NCN(CC3CCC(OC)CC3)C2CN1CC1CCC(CO)O1
InChIInChI=1S/C22H39N3O5/c1-28-16-5-3-15(4-6-16)10-25-14-23-19-9-20(22(27)29-2)24(12-21(19)25)11-17-7-8-18(13-26)30-17/h15-21,23,26H,3-14H2,1-2H3
InChIKeyDWQJTFDRIIBTMW-UHFFFAOYSA-N
XLogP0.58
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (CID 163125775) is methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)C1CC2NCN(CC3CCC(OC)CC3)C2CN1CC1CCC(CO)O1.
What is the InChIKey of methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is DWQJTFDRIIBTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O5/c1-28-16-5-3-15(4-6-16)10-25-14-23-19-9-20(22(27)29-2)24(12-21(19)25)11-17-7-8-18(13-26)30-17/h15-21,23,26H,3-14H2,1-2H3.
What are the key properties of methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-[(4-methoxycyclohexyl)methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 163125775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).