1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol

C38H42N6O2 — CID 144980030

IUPAC1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol
SMILESCC(O)c1cc2cc(-c3cc(CN(C)C)cc(-c4c(C(C)O)cc5ccccn45)n3)ccn2c1-c1ccc(CN2CCCC2)cn1
InChIInChI=1S/C38H42N6O2/c1-25(45)32-20-30-9-5-6-15-43(30)38(32)36-18-28(23-41(3)4)17-35(40-36)29-12-16-44-31(19-29)21-33(26(2)46)37(44)34-11-10-27(22-39-34)24-42-13-7-8-14-42/h5-6,9-12,15-22,25-26,45-46H,7-8,13-14,23-24H2,1-4H3
InChIKeyKXFVRQQYQNVCQW-UHFFFAOYSA-N
MW614.79 g/mol
LogP6.75
Rot. Bonds9

About 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol

1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol (PubChem CID 144980030) has the molecular formula C38H42N6O2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol.

Molecular Properties

Compound Name1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol
PubChem CID144980030
Molecular FormulaC38H42N6O2
Molecular Weight614.79 g/mol
Exact Mass614.34
IUPAC Name1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol
SMILESCC(O)c1cc2cc(-c3cc(CN(C)C)cc(-c4c(C(C)O)cc5ccccn45)n3)ccn2c1-c1ccc(CN2CCCC2)cn1
InChIInChI=1S/C38H42N6O2/c1-25(45)32-20-30-9-5-6-15-43(30)38(32)36-18-28(23-41(3)4)17-35(40-36)29-12-16-44-31(19-29)21-33(26(2)46)37(44)34-11-10-27(22-39-34)24-42-13-7-8-14-42/h5-6,9-12,15-22,25-26,45-46H,7-8,13-14,23-24H2,1-4H3
InChIKeyKXFVRQQYQNVCQW-UHFFFAOYSA-N
XLogP6.75
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol with MolForge

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Related Compounds

US9725449, Example 373
CID 122694960
4-Piperidinol, 1,1'-((2-phenyl-1,3-indolizinediyl)bis(methylene))bis(4-phenyl-
CID 3041970
2-[14-(Fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-pyridin-4-ylethanol
CID 71008249
[8-Fluoro-3-(pyridin-2-yl)indolizin-2-yl]methanol
CID 118572917
1-[3-(Pyridin-2-yl)-1-(trifluoromethyl)indolizin-2-yl]ethan-1-ol
CID 118573273
1-[3-Pyridin-2-yl-6-(trifluoromethyl)indolizin-2-yl]ethanol
CID 118573318
1-(8-Fluoro-3-pyridin-2-ylindolizin-2-yl)ethanol
CID 118573433
2-(1-Hydroxyethyl)-6-[6-[2-(1-hydroxyethyl)-1-(trifluoromethyl)indolizin-3-yl]-2-pyridinyl]-3-pyridin-2-ylindolizine-1-carbonitrile
CID 144980086
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium
CID 171721160
4,5-Diazafluoren-9-ol
CID 139057996
copper;(2S,4R)-4-hydroxy-2,4-dipyridin-2-ylpentan-2-olate;(2R,4S)-4-hydroxy-2,4-dipyridin-2-ylpentan-2-olate
CID 139177906
(2S,4R)-4-hydroxy-2,4-dipyridin-2-ylpentan-2-olate;(2R,4S)-4-hydroxy-2,4-dipyridin-2-ylpentan-2-olate;nickel(2+)
CID 139177907

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol?
The IUPAC name of 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol (CID 144980030) is 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol.
What is the SMILES notation for 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol?
The canonical SMILES for 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol is CC(O)c1cc2cc(-c3cc(CN(C)C)cc(-c4c(C(C)O)cc5ccccn45)n3)ccn2c1-c1ccc(CN2CCCC2)cn1.
What is the InChIKey of 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol?
The InChIKey is KXFVRQQYQNVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O2/c1-25(45)32-20-30-9-5-6-15-43(30)38(32)36-18-28(23-41(3)4)17-35(40-36)29-12-16-44-31(19-29)21-33(26(2)46)37(44)34-11-10-27(22-39-34)24-42-13-7-8-14-42/h5-6,9-12,15-22,25-26,45-46H,7-8,13-14,23-24H2,1-4H3.
What are the key properties of 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol?
1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol has a molecular weight of 614.79 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(dimethylamino)methyl]-6-[2-(1-hydroxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-7-yl]-2-pyridinyl]indolizin-2-yl]ethanol is sourced from PubChem (CID 144980030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).