trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid

C24H30N6O5 — CID 57394624

IUPACtrans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCCOCCn1c(=O)nc(N[C@@H]2CCCC[C@H]2C(=O)O)c2nnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C24H30N6O5/c1-3-11-35-12-10-30-19-13-18(15-8-9-20(34-2)25-14-15)28-29-21(19)22(27-24(30)33)26-17-7-5-4-6-16(17)23(31)32/h8-9,13-14,16-17H,3-7,10-12H2,1-2H3,(H,31,32)(H,26,27,33)/t16-,17-/m1/s1
InChIKeyNUOAFYWWCXBAEP-IAGOWNOFSA-N
MW482.54 g/mol
LogP2.74
Rot. Bonds10

About trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 57394624) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID57394624
Molecular FormulaC24H30N6O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Nametrans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCCOCCn1c(=O)nc(N[C@@H]2CCCC[C@H]2C(=O)O)c2nnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C24H30N6O5/c1-3-11-35-12-10-30-19-13-18(15-8-9-20(34-2)25-14-15)28-29-21(19)22(27-24(30)33)26-17-7-5-4-6-16(17)23(31)32/h8-9,13-14,16-17H,3-7,10-12H2,1-2H3,(H,31,32)(H,26,27,33)/t16-,17-/m1/s1
InChIKeyNUOAFYWWCXBAEP-IAGOWNOFSA-N
XLogP2.74
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid (CID 57394624) is trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid is CCCOCCn1c(=O)nc(N[C@@H]2CCCC[C@H]2C(=O)O)c2nnc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NUOAFYWWCXBAEP-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H30N6O5/c1-3-11-35-12-10-30-19-13-18(15-8-9-20(34-2)25-14-15)28-29-21(19)22(27-24(30)33)26-17-7-5-4-6-16(17)23(31)32/h8-9,13-14,16-17H,3-7,10-12H2,1-2H3,(H,31,32)(H,26,27,33)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57394624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).