[[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol

C33H42N6O7 — CID 166156112

IUPAC[[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol
SMILESCC/C=C(\C=C(\CN(C(O)(O)O)C(O)(O)O)N(C)C)C1=Cc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2C1
InChIInChI=1S/C33H42N6O7/c1-5-7-23(17-26(36(3)4)21-39(32(40,41)42)33(43,44)45)25-18-27-29(19-25)34-31(20-30(27)37-12-14-46-15-13-37)38-11-10-28(35-38)24-9-6-8-22(2)16-24/h6-11,16-17,19-20,40-45H,5,12-15,18,21H2,1-4H3/b23-7+,26-17-
InChIKeyMUBCBWIQQCCCKM-VTASZIBJSA-N
MW634.73 g/mol
LogP1.28
Rot. Bonds11

About [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol

[[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol (PubChem CID 166156112) has the molecular formula C33H42N6O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol.

Molecular Properties

Compound Name[[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol
PubChem CID166156112
Molecular FormulaC33H42N6O7
Molecular Weight634.73 g/mol
Exact Mass634.31
IUPAC Name[[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol
SMILESCC/C=C(\C=C(\CN(C(O)(O)O)C(O)(O)O)N(C)C)C1=Cc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2C1
InChIInChI=1S/C33H42N6O7/c1-5-7-23(17-26(36(3)4)21-39(32(40,41)42)33(43,44)45)25-18-27-29(19-25)34-31(20-30(27)37-12-14-46-15-13-37)38-11-10-28(35-38)24-9-6-8-22(2)16-24/h6-11,16-17,19-20,40-45H,5,12-15,18,21H2,1-4H3/b23-7+,26-17-
InChIKeyMUBCBWIQQCCCKM-VTASZIBJSA-N
XLogP1.28
TPSA171.04 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-propyl-5H-cyclopenta[b]pyridin-4-yl]morpholine
CID 167250067
4-[6-[(3E,5Z)-7-methylocta-1,3,5-trien-3-yl]-2-[3-(3-methylphenyl)pyrazol-1-yl]-5H-cyclopenta[b]pyridin-4-yl]morpholine
CID 166156015
CID 166156254
CID 166156254
2-[3-(3-methylphenyl)pyrazol-1-yl]-4-piperazin-1-yl-5H-cyclopenta[b]pyridine-6-carbaldehyde
CID 166156233
2-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propane-1,2-diol
CID 170269025
4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-7-yl]morpholine
CID 172568284
4-[2-(chloromethyl)-5-[3-(3-methylphenyl)pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-7-yl]morpholine
CID 169032485
4-[4-[3-(3-methylphenyl)pyrazol-1-yl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-6-yl]morpholine
CID 172568696
CID 172574534
CID 172574534
N,N-dimethyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166165086
N,N-dimethyl-1-[5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperidin-4-amine
CID 169032630
3-[5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl]cyclopent-2-en-1-one
CID 166156101

Frequently Asked Questions

What is the IUPAC name of [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol?
The IUPAC name of [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol (CID 166156112) is [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol.
What is the SMILES notation for [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol?
The canonical SMILES for [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol is CC/C=C(\C=C(\CN(C(O)(O)O)C(O)(O)O)N(C)C)C1=Cc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2C1.
What is the InChIKey of [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol?
The InChIKey is MUBCBWIQQCCCKM-VTASZIBJSA-N. The full InChI is InChI=1S/C33H42N6O7/c1-5-7-23(17-26(36(3)4)21-39(32(40,41)42)33(43,44)45)25-18-27-29(19-25)34-31(20-30(27)37-12-14-46-15-13-37)38-11-10-28(35-38)24-9-6-8-22(2)16-24/h6-11,16-17,19-20,40-45H,5,12-15,18,21H2,1-4H3/b23-7+,26-17-.
What are the key properties of [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol?
[[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol has a molecular weight of 634.73 g/mol, XLogP of 1.28, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z,4E)-2-(dimethylamino)-4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-yl-5H-cyclopenta[b]pyridin-6-yl]hepta-2,4-dienyl]-(trihydroxymethyl)amino]methanetriol is sourced from PubChem (CID 166156112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).