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

C33H40N2O4 — CID 172524489

IUPACmethyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(C(C)N)c2)cc(N2CCC3(CCCOC3)CC2)c1
InChIInChI=1S/C33H40N2O4/c1-24(34)26-8-5-9-27(19-26)29-17-25(22-39-31-10-4-3-7-28(31)21-32(36)37-2)18-30(20-29)35-14-12-33(13-15-35)11-6-16-38-23-33/h3-5,7-10,17-20,24H,6,11-16,21-23,34H2,1-2H3
InChIKeyRSBLMCMISZBQDH-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.06
Rot. Bonds8

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

methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate (PubChem CID 172524489) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
PubChem CID172524489
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Namemethyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(C(C)N)c2)cc(N2CCC3(CCCOC3)CC2)c1
InChIInChI=1S/C33H40N2O4/c1-24(34)26-8-5-9-27(19-26)29-17-25(22-39-31-10-4-3-7-28(31)21-32(36)37-2)18-30(20-29)35-14-12-33(13-15-35)11-6-16-38-23-33/h3-5,7-10,17-20,24H,6,11-16,21-23,34H2,1-2H3
InChIKeyRSBLMCMISZBQDH-UHFFFAOYSA-N
XLogP6.06
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524608
2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852913
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine
CID 172524387
[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524562
[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
[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
methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate
CID 172524443
[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524321
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 172524455
[3-[3-(2-azaspiro[4.4]nonan-2-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate (CID 172524489) is methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1cc(-c2cccc(C(C)N)c2)cc(N2CCC3(CCCOC3)CC2)c1.
What is the InChIKey of methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate?
The InChIKey is RSBLMCMISZBQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-24(34)26-8-5-9-27(19-26)29-17-25(22-39-31-10-4-3-7-28(31)21-32(36)37-2)18-30(20-29)35-14-12-33(13-15-35)11-6-16-38-23-33/h3-5,7-10,17-20,24H,6,11-16,21-23,34H2,1-2H3.
What are the key properties of methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate?
methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate has a molecular weight of 528.69 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 172524489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).