4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine

C71H102ClN13O6 — CID 159376025

IUPAC4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine
SMILESC1CC(CCN2CCOCC2)CCN1.C1CCC2=NCCCN2CC1.CCN(CC)CC.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(N2CCC(CCN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H35N5O3.C17H14ClN3O2.C11H22N2O.C9H16N2.C6H15N/c34-28(35)23-19-24(32-13-10-20(11-14-32)9-12-31-15-17-36-18-16-31)25-26(21-5-4-6-21)30-33(27(25)29-23)22-7-2-1-3-8-22;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;1-4-12-5-2-11(1)3-6-13-7-9-14-10-8-13;1-2-5-9-10-6-4-8-11(9)7-3-1;1-4-7(5-2)6-3/h1-3,7-8,19-21H,4-6,9-18H2,(H,34,35);1-3,7-10H,4-6H2,(H,22,23);11-12H,1-10H2;1-8H2;4-6H2,1-3H3
InChIKeyLKIDVNXMKHBWPF-UHFFFAOYSA-N
MW1269.13 g/mol
LogP12.09
Rot. Bonds16

About 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine

4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine (PubChem CID 159376025) has the molecular formula C71H102ClN13O6 and a molecular weight of 1269.13 g/mol. Its IUPAC name is 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine.

Molecular Properties

Compound Name4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine
PubChem CID159376025
Molecular FormulaC71H102ClN13O6
Molecular Weight1269.13 g/mol
Exact Mass1267.78
IUPAC Name4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine
SMILESC1CC(CCN2CCOCC2)CCN1.C1CCC2=NCCCN2CC1.CCN(CC)CC.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(N2CCC(CCN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H35N5O3.C17H14ClN3O2.C11H22N2O.C9H16N2.C6H15N/c34-28(35)23-19-24(32-13-10-20(11-14-32)9-12-31-15-17-36-18-16-31)25-26(21-5-4-6-21)30-33(27(25)29-23)22-7-2-1-3-8-22;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;1-4-12-5-2-11(1)3-6-13-7-9-14-10-8-13;1-2-5-9-10-6-4-8-11(9)7-3-1;1-4-7(5-2)6-3/h1-3,7-8,19-21H,4-6,9-18H2,(H,34,35);1-3,7-10H,4-6H2,(H,22,23);11-12H,1-10H2;1-8H2;4-6H2,1-3H3
InChIKeyLKIDVNXMKHBWPF-UHFFFAOYSA-N
XLogP12.09
TPSA195.07 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.13
LogP ≤ 512.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine 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-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine?
The IUPAC name of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine (CID 159376025) is 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine.
What is the SMILES notation for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine?
The canonical SMILES for 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine is C1CC(CCN2CCOCC2)CCN1.C1CCC2=NCCCN2CC1.CCN(CC)CC.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.O=C(O)c1cc(N2CCC(CCN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine?
The InChIKey is LKIDVNXMKHBWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.C17H14ClN3O2.C11H22N2O.C9H16N2.C6H15N/c34-28(35)23-19-24(32-13-10-20(11-14-32)9-12-31-15-17-36-18-16-31)25-26(21-5-4-6-21)30-33(27(25)29-23)22-7-2-1-3-8-22;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;1-4-12-5-2-11(1)3-6-13-7-9-14-10-8-13;1-2-5-9-10-6-4-8-11(9)7-3-1;1-4-7(5-2)6-3/h1-3,7-8,19-21H,4-6,9-18H2,(H,34,35);1-3,7-10H,4-6H2,(H,22,23);11-12H,1-10H2;1-8H2;4-6H2,1-3H3.
What are the key properties of 4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine?
4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine has a molecular weight of 1269.13 g/mol, XLogP of 12.09, 16 rotatable bonds, 3 hydrogen bond donors, and 17 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-[4-(2-morpholin-4-ylethyl)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;4-(2-piperidin-4-ylethyl)morpholine is sourced from PubChem (CID 159376025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).