2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

C35H42N8O4 — CID 131991277

IUPAC2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESCN1C=C(c2cncc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cn2)C1O
InChIInChI=1S/C35H42N8O4/c1-39-19-23(14-30(35(39)46)38-33-6-5-25(16-37-33)40-10-12-41(13-11-40)26-21-47-22-26)28-17-36-18-32(29(28)20-44)43-9-7-31-27(34(43)45)15-24-4-2-3-8-42(24)31/h5-6,14-19,26,35,44,46H,2-4,7-13,20-22H2,1H3,(H,37,38)
InChIKeyHLBABTBPOUIWFF-UHFFFAOYSA-N
MW638.77 g/mol
LogP2.43
Rot. Bonds7

About 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (PubChem CID 131991277) has the molecular formula C35H42N8O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
PubChem CID131991277
Molecular FormulaC35H42N8O4
Molecular Weight638.77 g/mol
Exact Mass638.33
IUPAC Name2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESCN1C=C(c2cncc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cn2)C1O
InChIInChI=1S/C35H42N8O4/c1-39-19-23(14-30(35(39)46)38-33-6-5-25(16-37-33)40-10-12-41(13-11-40)26-21-47-22-26)28-17-36-18-32(29(28)20-44)43-9-7-31-27(34(43)45)15-24-4-2-3-8-42(24)31/h5-6,14-19,26,35,44,46H,2-4,7-13,20-22H2,1H3,(H,37,38)
InChIKeyHLBABTBPOUIWFF-UHFFFAOYSA-N
XLogP2.43
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The IUPAC name of 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (CID 131991277) is 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.
What is the SMILES notation for 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The canonical SMILES for 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is CN1C=C(c2cncc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cn2)C1O.
What is the InChIKey of 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The InChIKey is HLBABTBPOUIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O4/c1-39-19-23(14-30(35(39)46)38-33-6-5-25(16-37-33)40-10-12-41(13-11-40)26-21-47-22-26)28-17-36-18-32(29(28)20-44)43-9-7-31-27(34(43)45)15-24-4-2-3-8-42(24)31/h5-6,14-19,26,35,44,46H,2-4,7-13,20-22H2,1H3,(H,37,38).
What are the key properties of 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one has a molecular weight of 638.77 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-5-[2-hydroxy-1-methyl-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-5-yl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is sourced from PubChem (CID 131991277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).