methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C27H37N3O7 — CID 3667586

IUPACmethyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)N1CCC2(CCN(C(=O)c3cc4cccc(OC)c4o3)CC2)C1
InChIInChI=1S/C27H37N3O7/c1-26(2,3)36-16-19(24(32)35-5)28-25(33)30-14-11-27(17-30)9-12-29(13-10-27)23(31)21-15-18-7-6-8-20(34-4)22(18)37-21/h6-8,15,19H,9-14,16-17H2,1-5H3,(H,28,33)
InChIKeyOGCNVJRRFCWOCK-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.44
Rot. Bonds6

About methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 3667586) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID3667586
Molecular FormulaC27H37N3O7
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC Namemethyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)N1CCC2(CCN(C(=O)c3cc4cccc(OC)c4o3)CC2)C1
InChIInChI=1S/C27H37N3O7/c1-26(2,3)36-16-19(24(32)35-5)28-25(33)30-14-11-27(17-30)9-12-29(13-10-27)23(31)21-15-18-7-6-8-20(34-4)22(18)37-21/h6-8,15,19H,9-14,16-17H2,1-5H3,(H,28,33)
InChIKeyOGCNVJRRFCWOCK-UHFFFAOYSA-N
XLogP3.44
TPSA110.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 3667586) is methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)NC(=O)N1CCC2(CCN(C(=O)c3cc4cccc(OC)c4o3)CC2)C1.
What is the InChIKey of methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is OGCNVJRRFCWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-26(2,3)36-16-19(24(32)35-5)28-25(33)30-14-11-27(17-30)9-12-29(13-10-27)23(31)21-15-18-7-6-8-20(34-4)22(18)37-21/h6-8,15,19H,9-14,16-17H2,1-5H3,(H,28,33).
What are the key properties of methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 515.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 3667586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).