N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride

C58H94ClF2N9O12 — CID 162236385

IUPACN,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride
SMILESC.C.CC(C)C(=O)Cl.CC(C)C(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCNCC3)c2F)CC1.CCN(CC)CC
InChIInChI=1S/C25H35FN4O6.C21H29FN4O5.C6H15N.C4H7ClO.2CH4/c1-15(2)23(31)29-8-4-18(5-9-29)34-21-19(26)22(28-14-27-21)35-20-16-10-30(11-17(20)13-33-12-16)24(32)36-25(3)6-7-25;1-21(4-5-21)31-20(27)26-8-13-10-28-11-14(9-26)17(13)30-19-16(22)18(24-12-25-19)29-15-2-6-23-7-3-15;1-4-7(5-2)6-3;1-3(2)4(5)6;;/h14-18,20H,4-13H2,1-3H3;12-15,17,23H,2-11H2,1H3;4-6H2,1-3H3;3H,1-2H3;2*1H4
InChIKeyZWCQVXHBZWZHQO-UHFFFAOYSA-N
MW1182.89 g/mol
LogP8.45
Rot. Bonds15

About N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride

N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride (PubChem CID 162236385) has the molecular formula C58H94ClF2N9O12 and a molecular weight of 1182.89 g/mol. Its IUPAC name is N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride.

Molecular Properties

Compound NameN,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride
PubChem CID162236385
Molecular FormulaC58H94ClF2N9O12
Molecular Weight1182.89 g/mol
Exact Mass1181.67
IUPAC NameN,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride
SMILESC.C.CC(C)C(=O)Cl.CC(C)C(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCNCC3)c2F)CC1.CCN(CC)CC
InChIInChI=1S/C25H35FN4O6.C21H29FN4O5.C6H15N.C4H7ClO.2CH4/c1-15(2)23(31)29-8-4-18(5-9-29)34-21-19(26)22(28-14-27-21)35-20-16-10-30(11-17(20)13-33-12-16)24(32)36-25(3)6-7-25;1-21(4-5-21)31-20(27)26-8-13-10-28-11-14(9-26)17(13)30-19-16(22)18(24-12-25-19)29-15-2-6-23-7-3-15;1-4-7(5-2)6-3;1-3(2)4(5)6;;/h14-18,20H,4-13H2,1-3H3;12-15,17,23H,2-11H2,1H3;4-6H2,1-3H3;3H,1-2H3;2*1H4
InChIKeyZWCQVXHBZWZHQO-UHFFFAOYSA-N
XLogP8.45
TPSA218.67 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.89
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride?
The IUPAC name of N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride (CID 162236385) is N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride.
What is the SMILES notation for N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride?
The canonical SMILES for N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride is C.C.CC(C)C(=O)Cl.CC(C)C(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCNCC3)c2F)CC1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride?
The InChIKey is ZWCQVXHBZWZHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O6.C21H29FN4O5.C6H15N.C4H7ClO.2CH4/c1-15(2)23(31)29-8-4-18(5-9-29)34-21-19(26)22(28-14-27-21)35-20-16-10-30(11-17(20)13-33-12-16)24(32)36-25(3)6-7-25;1-21(4-5-21)31-20(27)26-8-13-10-28-11-14(9-26)17(13)30-19-16(22)18(24-12-25-19)29-15-2-6-23-7-3-15;1-4-7(5-2)6-3;1-3(2)4(5)6;;/h14-18,20H,4-13H2,1-3H3;12-15,17,23H,2-11H2,1H3;4-6H2,1-3H3;3H,1-2H3;2*1H4.
What are the key properties of N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride?
N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride has a molecular weight of 1182.89 g/mol, XLogP of 8.45, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride is sourced from PubChem (CID 162236385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).