methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate

C21H26N4O5 — CID 151097041

IUPACmethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCNC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O5/c1-12-17(20(26)23-11-14-7-8-22-10-14)19(18(13(2)24-12)21(27)30-3)15-5-4-6-16(9-15)25(28)29/h4-6,9,14,19,22,24H,7-8,10-11H2,1-3H3,(H,23,26)/t14-,19?/m0/s1
InChIKeyMNIFERRVTNGBEK-KTQQKIMGSA-N
MW414.46 g/mol
LogP1.73
Rot. Bonds6

About methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 151097041) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID151097041
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCNC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O5/c1-12-17(20(26)23-11-14-7-8-22-10-14)19(18(13(2)24-12)21(27)30-3)15-5-4-6-16(9-15)25(28)29/h4-6,9,14,19,22,24H,7-8,10-11H2,1-3H3,(H,23,26)/t14-,19?/m0/s1
InChIKeyMNIFERRVTNGBEK-KTQQKIMGSA-N
XLogP1.73
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate (CID 151097041) is methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCNC2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MNIFERRVTNGBEK-KTQQKIMGSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-12-17(20(26)23-11-14-7-8-22-10-14)19(18(13(2)24-12)21(27)30-3)15-5-4-6-16(9-15)25(28)29/h4-6,9,14,19,22,24H,7-8,10-11H2,1-3H3,(H,23,26)/t14-,19?/m0/s1.
What are the key properties of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate?
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(3S)-pyrrolidin-3-yl]methylcarbamoyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 151097041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).