ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate

C31H38N2O4 — CID 21046511

IUPACethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccn1)C(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1
InChIInChI=1S/C31H38N2O4/c1-7-36-28(34)20-33(19-23-10-8-9-15-32-23)29(35)27-12-11-24(37-27)17-22-18-26-25(16-21(22)2)30(3,4)13-14-31(26,5)6/h8-12,15-16,18H,7,13-14,17,19-20H2,1-6H3
InChIKeyNCCAOTZJSBLZRV-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.13
Rot. Bonds8

About ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate

ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate (PubChem CID 21046511) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
PubChem CID21046511
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Nameethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccn1)C(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1
InChIInChI=1S/C31H38N2O4/c1-7-36-28(34)20-33(19-23-10-8-9-15-32-23)29(35)27-12-11-24(37-27)17-22-18-26-25(16-21(22)2)30(3,4)13-14-31(26,5)6/h8-12,15-16,18H,7,13-14,17,19-20H2,1-6H3
InChIKeyNCCAOTZJSBLZRV-UHFFFAOYSA-N
XLogP6.13
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate with MolForge

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Related Compounds

ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate
CID 21046510
ethyl 2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
CID 21046512
N,N-bis(2-hydroxyethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048436
N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide
CID 21048049
N-benzyl-N-(2-morpholin-4-ylethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048292
N-[(2-chlorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047293
N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047542
N-[2-(dimethylamino)ethyl]-5-ethyl-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 56783054
N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046778
ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate
CID 10218861
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide
CID 21045748
(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate (CID 21046511) is ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate is CCOC(=O)CN(Cc1ccccn1)C(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1.
What is the InChIKey of ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate?
The InChIKey is NCCAOTZJSBLZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-7-36-28(34)20-33(19-23-10-8-9-15-32-23)29(35)27-12-11-24(37-27)17-22-18-26-25(16-21(22)2)30(3,4)13-14-31(26,5)6/h8-12,15-16,18H,7,13-14,17,19-20H2,1-6H3.
What are the key properties of ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate?
ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate has a molecular weight of 502.66 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate is sourced from PubChem (CID 21046511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).