6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H37N5O9 — CID 11541903

IUPAC6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4OC4OC(C(=O)O)C(O)C(O)C4O)c3n2)COC1
InChIInChI=1S/C32H37N5O9/c1-32(13-43-14-32)15-44-19-6-7-21-20(12-19)34-16-37(21)23-8-5-17-3-2-4-22(25(17)35-23)36-10-9-18(33)11-24(36)45-31-28(40)26(38)27(39)29(46-31)30(41)42/h2-8,12,16,18,24,26-29,31,38-40H,9-11,13-15,33H2,1H3,(H,41,42)
InChIKeyACBJJMWFMACKRM-UHFFFAOYSA-N
MW635.67 g/mol
LogP1.15
Rot. Bonds8

About 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11541903) has the molecular formula C32H37N5O9 and a molecular weight of 635.67 g/mol. Its IUPAC name is 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID11541903
Molecular FormulaC32H37N5O9
Molecular Weight635.67 g/mol
Exact Mass635.26
IUPAC Name6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4OC4OC(C(=O)O)C(O)C(O)C4O)c3n2)COC1
InChIInChI=1S/C32H37N5O9/c1-32(13-43-14-32)15-44-19-6-7-21-20(12-19)34-16-37(21)23-8-5-17-3-2-4-22(25(17)35-23)36-10-9-18(33)11-24(36)45-31-28(40)26(38)27(39)29(46-31)30(41)42/h2-8,12,16,18,24,26-29,31,38-40H,9-11,13-15,33H2,1H3,(H,41,42)
InChIKeyACBJJMWFMACKRM-UHFFFAOYSA-N
XLogP1.15
TPSA194.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

6-[8-(4-aminopiperidin-1-yl)-2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11592629
1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid
CID 73438364
6-[2-[[1-[8-(4-aminopiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-3-hydroxy-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11505555
2-[[1-[8-(4-amino-2-hydroxypiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-2-methylpropane-1,3-diol
CID 11634317
10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
CID 169082893
1-[2-[5-(cyclopropylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
CID 10112406
2-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]acetamide
CID 10162497
1-[2-[2-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]imidazol-1-yl]quinolin-8-yl]piperidin-4-amine
CID 69344775
2-amino-1-[4-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperazin-1-yl]ethanone
CID 10276341
3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide
CID 10118652
1-[2-[5-(pyridin-2-ylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-ol
CID 151210296
methyl 2-(5-methoxybenzimidazol-1-yl)quinoline-8-carboxylate
CID 21020314

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11541903) is 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4OC4OC(C(=O)O)C(O)C(O)C4O)c3n2)COC1.
What is the InChIKey of 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ACBJJMWFMACKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O9/c1-32(13-43-14-32)15-44-19-6-7-21-20(12-19)34-16-37(21)23-8-5-17-3-2-4-22(25(17)35-23)36-10-9-18(33)11-24(36)45-31-28(40)26(38)27(39)29(46-31)30(41)42/h2-8,12,16,18,24,26-29,31,38-40H,9-11,13-15,33H2,1H3,(H,41,42).
What are the key properties of 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 635.67 g/mol, XLogP of 1.15, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11541903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).