methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate

C21H28N4O6 — CID 156818157

IUPACmethyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate
SMILESCOC(=O)N1C=C(c2ccc3c(c2)[NH2+]C(CNC(=O)OC(C)(C)C)=N3)CCC1.O=C[O-]
InChIInChI=1S/C20H26N4O4.CH2O2/c1-20(2,3)28-18(25)21-11-17-22-15-8-7-13(10-16(15)23-17)14-6-5-9-24(12-14)19(26)27-4;2-1-3/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,21,25)(H,22,23);1H,(H,2,3)
InChIKeyFCVRHIRYXDPKHT-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.02
Rot. Bonds3

About methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate

methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate (PubChem CID 156818157) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate.

Molecular Properties

Compound Namemethyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate
PubChem CID156818157
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Namemethyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate
SMILESCOC(=O)N1C=C(c2ccc3c(c2)[NH2+]C(CNC(=O)OC(C)(C)C)=N3)CCC1.O=C[O-]
InChIInChI=1S/C20H26N4O4.CH2O2/c1-20(2,3)28-18(25)21-11-17-22-15-8-7-13(10-16(15)23-17)14-6-5-9-24(12-14)19(26)27-4;2-1-3/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,21,25)(H,22,23);1H,(H,2,3)
InChIKeyFCVRHIRYXDPKHT-UHFFFAOYSA-N
XLogP1.02
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177118815
tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775
tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 154779324
tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 171504615
tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 178084001
tert-butyl N-(3H-indol-2-ylmethyl)carbamate
CID 158414573
tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate
CID 157342432
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692
2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
CID 163402718
tert-butyl N-[[5-(1-methyl-6-oxo-3-pyridinyl)pyrazin-2-yl]methyl]carbamate
CID 170269703
tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate
CID 162353310
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate?
The IUPAC name of methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate (CID 156818157) is methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate.
What is the SMILES notation for methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate?
The canonical SMILES for methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate is COC(=O)N1C=C(c2ccc3c(c2)[NH2+]C(CNC(=O)OC(C)(C)C)=N3)CCC1.O=C[O-].
What is the InChIKey of methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate?
The InChIKey is FCVRHIRYXDPKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.CH2O2/c1-20(2,3)28-18(25)21-11-17-22-15-8-7-13(10-16(15)23-17)14-6-5-9-24(12-14)19(26)27-4;2-1-3/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,21,25)(H,22,23);1H,(H,2,3).
What are the key properties of methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate?
methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate has a molecular weight of 432.48 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate is sourced from PubChem (CID 156818157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).