methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate

C34H46FN7O5 — CID 176897773

IUPACmethyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(C(=O)C4(C(=O)OC)CC4)CC3)CC2)C1)C(C)C
InChIInChI=1S/C34H46FN7O5/c1-5-42(23(2)3)30(43)26-18-25(35)6-7-27(26)47-29-28(36-22-37-38-29)41-20-33(21-41)12-16-39(17-13-33)19-24-8-14-40(15-9-24)31(44)34(10-11-34)32(45)46-4/h6-7,18,22-24H,5,8-17,19-21H2,1-4H3
InChIKeyXATQFJUBOZIQNB-UHFFFAOYSA-N
MW651.78 g/mol
LogP3.77
Rot. Bonds10

About methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate

methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate (PubChem CID 176897773) has the molecular formula C34H46FN7O5 and a molecular weight of 651.78 g/mol. Its IUPAC name is methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
PubChem CID176897773
Molecular FormulaC34H46FN7O5
Molecular Weight651.78 g/mol
Exact Mass651.35
IUPAC Namemethyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(C(=O)C4(C(=O)OC)CC4)CC3)CC2)C1)C(C)C
InChIInChI=1S/C34H46FN7O5/c1-5-42(23(2)3)30(43)26-18-25(35)6-7-27(26)47-29-28(36-22-37-38-29)41-20-33(21-41)12-16-39(17-13-33)19-24-8-14-40(15-9-24)31(44)34(10-11-34)32(45)46-4/h6-7,18,22-24H,5,8-17,19-21H2,1-4H3
InChIKeyXATQFJUBOZIQNB-UHFFFAOYSA-N
XLogP3.77
TPSA121.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.78
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate (CID 176897773) is methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(C(=O)C4(C(=O)OC)CC4)CC3)CC2)C1)C(C)C.
What is the InChIKey of methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is XATQFJUBOZIQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN7O5/c1-5-42(23(2)3)30(43)26-18-25(35)6-7-27(26)47-29-28(36-22-37-38-29)41-20-33(21-41)12-16-39(17-13-33)19-24-8-14-40(15-9-24)31(44)34(10-11-34)32(45)46-4/h6-7,18,22-24H,5,8-17,19-21H2,1-4H3.
What are the key properties of methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate?
methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 651.78 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 176897773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).