acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol

C28H47FN6O3 — CID 162729821

IUPACacetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol
SMILESCC=O.CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCC(F)C2)c(CC)n1)N(C)N.CO
InChIInChI=1S/C25H39FN6O.C2H4O.CH4O/c1-5-9-19(10-8-15-33)16-30(3)18-24(31(4)28)25(27)22-12-13-23(21(6-2)29-22)32-14-7-11-20(26)17-32;1-2-3;1-2/h8,10,12-13,15-16,20H,5-7,9,11,14,17-18,27-28H2,1-4H3;2H,1H3;2H,1H3/b10-8-,19-16-,25-24-;;
InChIKeyNOPYLNDSVSHURL-MQFVTIGHSA-N
MW534.72 g/mol
LogP3.20
Rot. Bonds11

About acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol

acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol (PubChem CID 162729821) has the molecular formula C28H47FN6O3 and a molecular weight of 534.72 g/mol. Its IUPAC name is acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol.

Molecular Properties

Compound Nameacetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol
PubChem CID162729821
Molecular FormulaC28H47FN6O3
Molecular Weight534.72 g/mol
Exact Mass534.37
IUPAC Nameacetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol
SMILESCC=O.CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCC(F)C2)c(CC)n1)N(C)N.CO
InChIInChI=1S/C25H39FN6O.C2H4O.CH4O/c1-5-9-19(10-8-15-33)16-30(3)18-24(31(4)28)25(27)22-12-13-23(21(6-2)29-22)32-14-7-11-20(26)17-32;1-2-3;1-2/h8,10,12-13,15-16,20H,5-7,9,11,14,17-18,27-28H2,1-4H3;2H,1H3;2H,1H3/b10-8-,19-16-,25-24-;;
InChIKeyNOPYLNDSVSHURL-MQFVTIGHSA-N
XLogP3.20
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol?
The IUPAC name of acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol (CID 162729821) is acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol.
What is the SMILES notation for acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol?
The canonical SMILES for acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol is CC=O.CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCC(F)C2)c(CC)n1)N(C)N.CO.
What is the InChIKey of acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol?
The InChIKey is NOPYLNDSVSHURL-MQFVTIGHSA-N. The full InChI is InChI=1S/C25H39FN6O.C2H4O.CH4O/c1-5-9-19(10-8-15-33)16-30(3)18-24(31(4)28)25(27)22-12-13-23(21(6-2)29-22)32-14-7-11-20(26)17-32;1-2-3;1-2/h8,10,12-13,15-16,20H,5-7,9,11,14,17-18,27-28H2,1-4H3;2H,1H3;2H,1H3/b10-8-,19-16-,25-24-;;.
What are the key properties of acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol?
acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol has a molecular weight of 534.72 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;methanol is sourced from PubChem (CID 162729821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).