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

C32H37N5O9 — CID 11592629

IUPAC6-[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
SMILESCC1(COc2ccc3c(c2)ncn3-c2nc3c(N4CCC(N)CC4)cccc3cc2OC2OC(C(=O)O)C(O)C(O)C2O)COC1
InChIInChI=1S/C32H37N5O9/c1-32(13-43-14-32)15-44-19-5-6-21-20(12-19)34-16-37(21)29-23(45-31-27(40)25(38)26(39)28(46-31)30(41)42)11-17-3-2-4-22(24(17)35-29)36-9-7-18(33)8-10-36/h2-6,11-12,16,18,25-28,31,38-40H,7-10,13-15,33H2,1H3,(H,41,42)
InChIKeyIJMMMLQZGKZGCA-UHFFFAOYSA-N
MW635.67 g/mol
LogP1.19
Rot. Bonds8

About 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

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 (PubChem CID 11592629) has the molecular formula C32H37N5O9 and a molecular weight of 635.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID11592629
Molecular FormulaC32H37N5O9
Molecular Weight635.67 g/mol
Exact Mass635.26
IUPAC Name6-[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
SMILESCC1(COc2ccc3c(c2)ncn3-c2nc3c(N4CCC(N)CC4)cccc3cc2OC2OC(C(=O)O)C(O)C(O)C2O)COC1
InChIInChI=1S/C32H37N5O9/c1-32(13-43-14-32)15-44-19-5-6-21-20(12-19)34-16-37(21)29-23(45-31-27(40)25(38)26(39)28(46-31)30(41)42)11-17-3-2-4-22(24(17)35-29)36-9-7-18(33)8-10-36/h2-6,11-12,16,18,25-28,31,38-40H,7-10,13-15,33H2,1H3,(H,41,42)
InChIKeyIJMMMLQZGKZGCA-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
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
1-[2-[5-(cyclopropylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
CID 10112406
1-[2-[7-[(3-methyloxetan-3-yl)methoxy]imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]piperidin-4-amine
CID 163636070
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
3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid
CID 59827340
1-[8-(4-hydroxy-4-methylpiperidin-1-yl)quinolin-2-yl]benzimidazol-5-ol
CID 22227010
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
CID 87686038
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(COc2ccc3c(c2)ncn3-c2nc3c(N4CCC(N)CC4)cccc3cc2OC2OC(C(=O)O)C(O)C(O)C2O)COC1.
What is the InChIKey of 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?
The InChIKey is IJMMMLQZGKZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O9/c1-32(13-43-14-32)15-44-19-5-6-21-20(12-19)34-16-37(21)29-23(45-31-27(40)25(38)26(39)28(46-31)30(41)42)11-17-3-2-4-22(24(17)35-29)36-9-7-18(33)8-10-36/h2-6,11-12,16,18,25-28,31,38-40H,7-10,13-15,33H2,1H3,(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 635.67 g/mol, XLogP of 1.19, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11592629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).