2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate

C27H43N3O4 — CID 59718871

IUPAC2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCN(C)CCOC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C27H43N3O4/c1-27(2,26(33)34-17-16-29(3)4)28-24(31)22-18-21-14-10-5-6-11-15-23(21)30(25(22)32)19-20-12-8-7-9-13-20/h18,20H,5-17,19H2,1-4H3,(H,28,31)
InChIKeyYJXVEJXXFIYAKW-UHFFFAOYSA-N
MW473.66 g/mol
LogP3.70
Rot. Bonds8

About 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate

2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (PubChem CID 59718871) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
PubChem CID59718871
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Name2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCN(C)CCOC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C27H43N3O4/c1-27(2,26(33)34-17-16-29(3)4)28-24(31)22-18-21-14-10-5-6-11-15-23(21)30(25(22)32)19-20-12-8-7-9-13-20/h18,20H,5-17,19H2,1-4H3,(H,28,31)
InChIKeyYJXVEJXXFIYAKW-UHFFFAOYSA-N
XLogP3.70
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (CID 59718871) is 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate is CN(C)CCOC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The InChIKey is YJXVEJXXFIYAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-27(2,26(33)34-17-16-29(3)4)28-24(31)22-18-21-14-10-5-6-11-15-23(21)30(25(22)32)19-20-12-8-7-9-13-20/h18,20H,5-17,19H2,1-4H3,(H,28,31).
What are the key properties of 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate has a molecular weight of 473.66 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 59718871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).