13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

C39H40N4O4 — CID 90756534

IUPAC13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESc1ccc(-c2nn(-c3ccccc3)c3nc4ccc(CN5CCOCCOCCOCCOCC5)cc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C39H40N4O4/c1-4-10-31(11-5-1)36-34-28-30(29-42-18-20-44-22-24-46-26-27-47-25-23-45-21-19-42)16-17-35(34)40-39-37(36)38(32-12-6-2-7-13-32)41-43(39)33-14-8-3-9-15-33/h1-17,28H,18-27,29H2
InChIKeyHSQJLSSYDDZFOO-UHFFFAOYSA-N
MW628.77 g/mol
LogP6.79
Rot. Bonds5

About 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 90756534) has the molecular formula C39H40N4O4 and a molecular weight of 628.77 g/mol. Its IUPAC name is 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID90756534
Molecular FormulaC39H40N4O4
Molecular Weight628.77 g/mol
Exact Mass628.30
IUPAC Name13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESc1ccc(-c2nn(-c3ccccc3)c3nc4ccc(CN5CCOCCOCCOCCOCC5)cc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C39H40N4O4/c1-4-10-31(11-5-1)36-34-28-30(29-42-18-20-44-22-24-46-26-27-47-25-23-45-21-19-42)16-17-35(34)40-39-37(36)38(32-12-6-2-7-13-32)41-43(39)33-14-8-3-9-15-33/h1-17,28H,18-27,29H2
InChIKeyHSQJLSSYDDZFOO-UHFFFAOYSA-N
XLogP6.79
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane with MolForge

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Related Compounds

4-(2-chlorophenyl)-6-methyl-1,3-diphenylpyrazolo[3,4-b]quinoline
CID 102055178
3-[4-methyl-6-(morpholin-4-ylmethyl)quinolin-2-yl]phenol
CID 169415857
4-[[4-(8-phenyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaen-7-yl)phenyl]methyl]morpholine
CID 135060170
2-amino-8-(morpholin-4-ylmethyl)-4-phenylindeno[1,2-d]pyrimidin-5-one
CID 54760221
3-(morpholin-4-ylmethyl)-1-phenylpyrazol-5-amine
CID 82171782
7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 177071319
4-[(3-quinolin-2-ylphenyl)methyl]morpholine
CID 50980839
6-[3-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine
CID 72877134
4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid
CID 2336523
2,3-dimethoxy-6-(morpholin-4-ylmethyl)quinazolin-4-one
CID 66769782
5-chloro-4,6-dimethyl-1,3-diphenylpyrazolo[3,4-b]pyridine
CID 1480891
5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 66637304

Frequently Asked Questions

What is the IUPAC name of 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 90756534) is 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is c1ccc(-c2nn(-c3ccccc3)c3nc4ccc(CN5CCOCCOCCOCCOCC5)cc4c(-c4ccccc4)c23)cc1.
What is the InChIKey of 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is HSQJLSSYDDZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O4/c1-4-10-31(11-5-1)36-34-28-30(29-42-18-20-44-22-24-46-26-27-47-25-23-45-21-19-42)16-17-35(34)40-39-37(36)38(32-12-6-2-7-13-32)41-43(39)33-14-8-3-9-15-33/h1-17,28H,18-27,29H2.
What are the key properties of 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 628.77 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1,3,4-triphenylpyrazolo[3,4-b]quinolin-6-yl)methyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 90756534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).