methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate

C38H48N2O6 — CID 172524608

IUPACmethyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)cc(N2CCC3(CCOCC3)CC2)c1
InChIInChI=1S/C38H48N2O6/c1-27(39-36(42)46-37(2,3)4)29-10-8-11-30(23-29)32-21-28(26-45-34-12-7-6-9-31(34)25-35(41)43-5)22-33(24-32)40-17-13-38(14-18-40)15-19-44-20-16-38/h6-12,21-24,27H,13-20,25-26H2,1-5H3,(H,39,42)
InChIKeyRTQPWLJOGGTQPC-UHFFFAOYSA-N
MW628.81 g/mol
LogP7.63
Rot. Bonds9

About methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate

methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate (PubChem CID 172524608) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
PubChem CID172524608
Molecular FormulaC38H48N2O6
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Namemethyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)cc(N2CCC3(CCOCC3)CC2)c1
InChIInChI=1S/C38H48N2O6/c1-27(39-36(42)46-37(2,3)4)29-10-8-11-30(23-29)32-21-28(26-45-34-12-7-6-9-31(34)25-35(41)43-5)22-33(24-32)40-17-13-38(14-18-40)15-19-44-20-16-38/h6-12,21-24,27H,13-20,25-26H2,1-5H3,(H,39,42)
InChIKeyRTQPWLJOGGTQPC-UHFFFAOYSA-N
XLogP7.63
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate with MolForge

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Related Compounds

2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852912
2-[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852928
methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524489
methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate
CID 172524443
methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 121347575
[2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524544
[2-[[3-[3-[(1R)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524540
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine
CID 172524387
tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate
CID 161115463
tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate
CID 172524590
tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 144778282
tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 121347533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate (CID 172524608) is methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1cc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)cc(N2CCC3(CCOCC3)CC2)c1.
What is the InChIKey of methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate?
The InChIKey is RTQPWLJOGGTQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-27(39-36(42)46-37(2,3)4)29-10-8-11-30(23-29)32-21-28(26-45-34-12-7-6-9-31(34)25-35(41)43-5)22-33(24-32)40-17-13-38(14-18-40)15-19-44-20-16-38/h6-12,21-24,27H,13-20,25-26H2,1-5H3,(H,39,42).
What are the key properties of methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate?
methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate has a molecular weight of 628.81 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 172524608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).