4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde

C36H40N8O4 — CID 86684263

IUPAC4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCc5c(cc6n5CCCC6)C4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C36H40N8O4/c1-23-18-41(27-21-48-22-27)13-14-42(23)26-6-7-33(38-17-26)39-31-15-24(19-40(2)36(31)47)28-8-10-37-34(30(28)20-45)44-12-9-32-29(35(44)46)16-25-5-3-4-11-43(25)32/h6-8,10,15-17,19-20,23,27H,3-5,9,11-14,18,21-22H2,1-2H3,(H,38,39)/t23-/m0/s1
InChIKeyANKCCINEIZAIPX-QHCPKHFHSA-N
MW648.77 g/mol
LogP3.65
Rot. Bonds7

About 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde

4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde (PubChem CID 86684263) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde
PubChem CID86684263
Molecular FormulaC36H40N8O4
Molecular Weight648.77 g/mol
Exact Mass648.32
IUPAC Name4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCc5c(cc6n5CCCC6)C4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C36H40N8O4/c1-23-18-41(27-21-48-22-27)13-14-42(23)26-6-7-33(38-17-26)39-31-15-24(19-40(2)36(31)47)28-8-10-37-34(30(28)20-45)44-12-9-32-29(35(44)46)16-25-5-3-4-11-43(25)32/h6-8,10,15-17,19-20,23,27H,3-5,9,11-14,18,21-22H2,1-2H3,(H,38,39)/t23-/m0/s1
InChIKeyANKCCINEIZAIPX-QHCPKHFHSA-N
XLogP3.65
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde?
The IUPAC name of 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde (CID 86684263) is 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCc5c(cc6n5CCCC6)C4=O)c3C=O)cn(C)c2=O)nc1.
What is the InChIKey of 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde?
The InChIKey is ANKCCINEIZAIPX-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-23-18-41(27-21-48-22-27)13-14-42(23)26-6-7-33(38-17-26)39-31-15-24(19-40(2)36(31)47)28-8-10-37-34(30(28)20-45)44-12-9-32-29(35(44)46)16-25-5-3-4-11-43(25)32/h6-8,10,15-17,19-20,23,27H,3-5,9,11-14,18,21-22H2,1-2H3,(H,38,39)/t23-/m0/s1.
What are the key properties of 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde?
4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde has a molecular weight of 648.77 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 86684263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).