4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C27H34N2O6S — CID 23035539

IUPAC4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc3c2OOC3)C(CCN(C)Cc2cccs2)(C(=O)O)C(C)N1
InChIInChI=1S/C27H34N2O6S/c1-16(2)34-25(30)22-17(3)28-18(4)27(26(31)32,11-12-29(5)14-20-9-7-13-36-20)23(22)21-10-6-8-19-15-33-35-24(19)21/h6-10,13,16,18,23,28H,11-12,14-15H2,1-5H3,(H,31,32)
InChIKeyBGRCAGGRZVUAOW-UHFFFAOYSA-N
MW514.64 g/mol
LogP4.47
Rot. Bonds9

About 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 23035539) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID23035539
Molecular FormulaC27H34N2O6S
Molecular Weight514.64 g/mol
Exact Mass514.21
IUPAC Name4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc3c2OOC3)C(CCN(C)Cc2cccs2)(C(=O)O)C(C)N1
InChIInChI=1S/C27H34N2O6S/c1-16(2)34-25(30)22-17(3)28-18(4)27(26(31)32,11-12-29(5)14-20-9-7-13-36-20)23(22)21-10-6-8-19-15-33-35-24(19)21/h6-10,13,16,18,23,28H,11-12,14-15H2,1-5H3,(H,31,32)
InChIKeyBGRCAGGRZVUAOW-UHFFFAOYSA-N
XLogP4.47
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[methyl(thiophen-2-ylmethyl)amino]cycloheptane-1-carboxylic acid
CID 55145752
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 43527695
2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid
CID 115249975
2-[methyl(thiophen-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43396486
N-methyl-3-piperidin-4-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62210978
2-[methyl(thiophen-2-ylmethyl)amino]ethyl 4-(2,3-dichlorophenyl)-2-methyl-5,5-dioxo-1,4,6,7-tetrahydro-[3]benzothiepino[5,4-b]pyridine-3-carboxylate
CID 10282264
1-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]cyclohexan-1-amine
CID 64677713
2-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975012
2-[1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684363

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 23035539) is 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CC1=C(C(=O)OC(C)C)C(c2cccc3c2OOC3)C(CCN(C)Cc2cccs2)(C(=O)O)C(C)N1.
What is the InChIKey of 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is BGRCAGGRZVUAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-16(2)34-25(30)22-17(3)28-18(4)27(26(31)32,11-12-29(5)14-20-9-7-13-36-20)23(22)21-10-6-8-19-15-33-35-24(19)21/h6-10,13,16,18,23,28H,11-12,14-15H2,1-5H3,(H,31,32).
What are the key properties of 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 514.64 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 23035539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).