acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine

C30H44N6O3 — CID 145168146

IUPACacetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine
SMILESCC=O.CN.CNCCC1(C=O)CCCN(c2ncc(C=O)c3[nH]c4cc(C5CCN(C)CC5)ccc4c23)C1
InChIInChI=1S/C27H35N5O2.C2H4O.CH5N/c1-28-10-9-27(18-34)8-3-11-32(17-27)26-24-22-5-4-20(19-6-12-31(2)13-7-19)14-23(22)30-25(24)21(16-33)15-29-26;1-2-3;1-2/h4-5,14-16,18-19,28,30H,3,6-13,17H2,1-2H3;2H,1H3;2H2,1H3
InChIKeyXYEBYPRSHOTQOL-UHFFFAOYSA-N
MW536.72 g/mol
LogP3.51
Rot. Bonds7

About acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine

acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine (PubChem CID 145168146) has the molecular formula C30H44N6O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine.

Molecular Properties

Compound Nameacetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine
PubChem CID145168146
Molecular FormulaC30H44N6O3
Molecular Weight536.72 g/mol
Exact Mass536.35
IUPAC Nameacetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine
SMILESCC=O.CN.CNCCC1(C=O)CCCN(c2ncc(C=O)c3[nH]c4cc(C5CCN(C)CC5)ccc4c23)C1
InChIInChI=1S/C27H35N5O2.C2H4O.CH5N/c1-28-10-9-27(18-34)8-3-11-32(17-27)26-24-22-5-4-20(19-6-12-31(2)13-7-19)14-23(22)30-25(24)21(16-33)15-29-26;1-2-3;1-2/h4-5,14-16,18-19,28,30H,3,6-13,17H2,1-2H3;2H,1H3;2H2,1H3
InChIKeyXYEBYPRSHOTQOL-UHFFFAOYSA-N
XLogP3.51
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine?
The IUPAC name of acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine (CID 145168146) is acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine.
What is the SMILES notation for acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine?
The canonical SMILES for acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine is CC=O.CN.CNCCC1(C=O)CCCN(c2ncc(C=O)c3[nH]c4cc(C5CCN(C)CC5)ccc4c23)C1.
What is the InChIKey of acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine?
The InChIKey is XYEBYPRSHOTQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2.C2H4O.CH5N/c1-28-10-9-27(18-34)8-3-11-32(17-27)26-24-22-5-4-20(19-6-12-31(2)13-7-19)14-23(22)30-25(24)21(16-33)15-29-26;1-2-3;1-2/h4-5,14-16,18-19,28,30H,3,6-13,17H2,1-2H3;2H,1H3;2H2,1H3.
What are the key properties of acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine?
acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine has a molecular weight of 536.72 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-[3-formyl-3-[2-(methylamino)ethyl]piperidin-1-yl]-7-(1-methylpiperidin-4-yl)-5H-pyrido[4,3-b]indole-4-carbaldehyde;methanamine is sourced from PubChem (CID 145168146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).