N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

C26H38N4O4 — CID 77197961

IUPACN-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCOC(CNCCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2)OC
InChIInChI=1S/C26H38N4O4/c1-17(2)30-23-8-6-5-7-18(23)13-22(26(30)32)25(31)28-19-14-20-9-10-21(15-19)29(20)12-11-27-16-24(33-3)34-4/h5-8,13,17,19-21,24,27H,9-12,14-16H2,1-4H3,(H,28,31)
InChIKeyYJCJFALCPWFCIX-UHFFFAOYSA-N
MW470.61 g/mol
LogP2.52
Rot. Bonds10

About N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (PubChem CID 77197961) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
PubChem CID77197961
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC NameN-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCOC(CNCCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2)OC
InChIInChI=1S/C26H38N4O4/c1-17(2)30-23-8-6-5-7-18(23)13-22(26(30)32)25(31)28-19-14-20-9-10-21(15-19)29(20)12-11-27-16-24(33-3)34-4/h5-8,13,17,19-21,24,27H,9-12,14-16H2,1-4H3,(H,28,31)
InChIKeyYJCJFALCPWFCIX-UHFFFAOYSA-N
XLogP2.52
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate
CID 18919594
2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid
CID 91900488
5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate;hydrochloride
CID 18919593
2-oxo-N-[8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylquinoline-3-carboxamide;hydrochloride
CID 18919656
N-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 18919655
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 56603795
N-[(1S,5R)-8-[2-hydroxy-3-(methylcarbamoylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 70695322
methyl N-[2-hydroxy-3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-methylcarbamate
CID 70684790
3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate
CID 66859779
methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate
CID 25176564
N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 140539313
methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
CID 66858926

Frequently Asked Questions

What is the IUPAC name of N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (CID 77197961) is N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is COC(CNCCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2)OC.
What is the InChIKey of N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The InChIKey is YJCJFALCPWFCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-17(2)30-23-8-6-5-7-18(23)13-22(26(30)32)25(31)28-19-14-20-9-10-21(15-19)29(20)12-11-27-16-24(33-3)34-4/h5-8,13,17,19-21,24,27H,9-12,14-16H2,1-4H3,(H,28,31).
What are the key properties of N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide has a molecular weight of 470.61 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-(2,2-dimethoxyethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 77197961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).