4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol

C61H84ClN11O6 — CID 159884057

IUPAC4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol
SMILESC1CCC2=NCCCN2CC1.CCN(CC)CC.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(N2CCC[C@@H](CO)C2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.OC[C@@H]1CCCNC1
InChIInChI=1S/C23H26N4O3.C17H14ClN3O2.C9H16N2.C6H13NO.C6H15N/c28-14-15-6-5-11-26(13-15)19-12-18(23(29)30)24-22-20(19)21(16-7-4-8-16)25-27(22)17-9-2-1-3-10-17;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;1-2-5-9-10-6-4-8-11(9)7-3-1;8-5-6-2-1-3-7-4-6;1-4-7(5-2)6-3/h1-3,9-10,12,15-16,28H,4-8,11,13-14H2,(H,29,30);1-3,7-10H,4-6H2,(H,22,23);1-8H2;6-8H,1-5H2;4-6H2,1-3H3/t15-;;;6-;/m1..1./s1
InChIKeyNTXCIQCHGFZQTN-VLSPQXFZSA-N
MW1102.87 g/mol
LogP10.63
Rot. Bonds12

About 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol

4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol (PubChem CID 159884057) has the molecular formula C61H84ClN11O6 and a molecular weight of 1102.87 g/mol. Its IUPAC name is 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol.

Molecular Properties

Compound Name4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol
PubChem CID159884057
Molecular FormulaC61H84ClN11O6
Molecular Weight1102.87 g/mol
Exact Mass1101.63
IUPAC Name4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol
SMILESC1CCC2=NCCCN2CC1.CCN(CC)CC.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(N2CCC[C@@H](CO)C2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.OC[C@@H]1CCCNC1
InChIInChI=1S/C23H26N4O3.C17H14ClN3O2.C9H16N2.C6H13NO.C6H15N/c28-14-15-6-5-11-26(13-15)19-12-18(23(29)30)24-22-20(19)21(16-7-4-8-16)25-27(22)17-9-2-1-3-10-17;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;1-2-5-9-10-6-4-8-11(9)7-3-1;8-5-6-2-1-3-7-4-6;1-4-7(5-2)6-3/h1-3,9-10,12,15-16,28H,4-8,11,13-14H2,(H,29,30);1-3,7-10H,4-6H2,(H,22,23);1-8H2;6-8H,1-5H2;4-6H2,1-3H3/t15-;;;6-;/m1..1./s1
InChIKeyNTXCIQCHGFZQTN-VLSPQXFZSA-N
XLogP10.63
TPSA210.59 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.87
LogP ≤ 510.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol?
The IUPAC name of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol (CID 159884057) is 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol.
What is the SMILES notation for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol?
The canonical SMILES for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol is C1CCC2=NCCCN2CC1.CCN(CC)CC.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(N2CCC[C@@H](CO)C2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.OC[C@@H]1CCCNC1.
What is the InChIKey of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol?
The InChIKey is NTXCIQCHGFZQTN-VLSPQXFZSA-N. The full InChI is InChI=1S/C23H26N4O3.C17H14ClN3O2.C9H16N2.C6H13NO.C6H15N/c28-14-15-6-5-11-26(13-15)19-12-18(23(29)30)24-22-20(19)21(16-7-4-8-16)25-27(22)17-9-2-1-3-10-17;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;1-2-5-9-10-6-4-8-11(9)7-3-1;8-5-6-2-1-3-7-4-6;1-4-7(5-2)6-3/h1-3,9-10,12,15-16,28H,4-8,11,13-14H2,(H,29,30);1-3,7-10H,4-6H2,(H,22,23);1-8H2;6-8H,1-5H2;4-6H2,1-3H3/t15-;;;6-;/m1..1./s1.
What are the key properties of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol?
4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol has a molecular weight of 1102.87 g/mol, XLogP of 10.63, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;[(3R)-piperidin-3-yl]methanol is sourced from PubChem (CID 159884057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).