ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid

C36H50N4O3 — CID 177355070

IUPACethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid
SMILESCC.CC.COCC1Nc2ccc(-c3ccnc(C)c3/C=C(\C)C(C)N3CCC(c4ccc(C(=O)O)cc4)CC3)cc2N1
InChIInChI=1S/C32H38N4O3.2C2H6/c1-20(22(3)36-15-12-24(13-16-36)23-5-7-25(8-6-23)32(37)38)17-28-21(2)33-14-11-27(28)26-9-10-29-30(18-26)35-31(34-29)19-39-4;2*1-2/h5-11,14,17-18,22,24,31,34-35H,12-13,15-16,19H2,1-4H3,(H,37,38);2*1-2H3/b20-17+;;
InChIKeyKFZQMPKYZWILPL-NNIZZXHBSA-N
MW586.82 g/mol
LogP8.29
Rot. Bonds8

About ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid

ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid (PubChem CID 177355070) has the molecular formula C36H50N4O3 and a molecular weight of 586.82 g/mol. Its IUPAC name is ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Nameethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid
PubChem CID177355070
Molecular FormulaC36H50N4O3
Molecular Weight586.82 g/mol
Exact Mass586.39
IUPAC Nameethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid
SMILESCC.CC.COCC1Nc2ccc(-c3ccnc(C)c3/C=C(\C)C(C)N3CCC(c4ccc(C(=O)O)cc4)CC3)cc2N1
InChIInChI=1S/C32H38N4O3.2C2H6/c1-20(22(3)36-15-12-24(13-16-36)23-5-7-25(8-6-23)32(37)38)17-28-21(2)33-14-11-27(28)26-9-10-29-30(18-26)35-31(34-29)19-39-4;2*1-2/h5-11,14,17-18,22,24,31,34-35H,12-13,15-16,19H2,1-4H3,(H,37,38);2*1-2H3/b20-17+;;
InChIKeyKFZQMPKYZWILPL-NNIZZXHBSA-N
XLogP8.29
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid?
The IUPAC name of ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid (CID 177355070) is ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid?
The canonical SMILES for ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid is CC.CC.COCC1Nc2ccc(-c3ccnc(C)c3/C=C(\C)C(C)N3CCC(c4ccc(C(=O)O)cc4)CC3)cc2N1.
What is the InChIKey of ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid?
The InChIKey is KFZQMPKYZWILPL-NNIZZXHBSA-N. The full InChI is InChI=1S/C32H38N4O3.2C2H6/c1-20(22(3)36-15-12-24(13-16-36)23-5-7-25(8-6-23)32(37)38)17-28-21(2)33-14-11-27(28)26-9-10-29-30(18-26)35-31(34-29)19-39-4;2*1-2/h5-11,14,17-18,22,24,31,34-35H,12-13,15-16,19H2,1-4H3,(H,37,38);2*1-2H3/b20-17+;;.
What are the key properties of ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid?
ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid has a molecular weight of 586.82 g/mol, XLogP of 8.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-[(E)-4-[4-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 177355070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).