N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

C31H42N6O4 — CID 156611638

IUPACN-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CCCCCCNC(=O)C2CC(C(=O)N3CCN(c4ccccn4)CC3)CC21
InChIInChI=1S/C31H42N6O4/c1-2-41-27-12-6-5-11-25(27)34-31(40)37-16-10-4-3-8-15-33-29(38)24-21-23(22-26(24)37)30(39)36-19-17-35(18-20-36)28-13-7-9-14-32-28/h5-7,9,11-14,23-24,26H,2-4,8,10,15-22H2,1H3,(H,33,38)(H,34,40)
InChIKeyNCNVXYYDZVEOGC-UHFFFAOYSA-N
MW562.72 g/mol
LogP3.75
Rot. Bonds5

About N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (PubChem CID 156611638) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
PubChem CID156611638
Molecular FormulaC31H42N6O4
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC NameN-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CCCCCCNC(=O)C2CC(C(=O)N3CCN(c4ccccn4)CC3)CC21
InChIInChI=1S/C31H42N6O4/c1-2-41-27-12-6-5-11-25(27)34-31(40)37-16-10-4-3-8-15-33-29(38)24-21-23(22-26(24)37)30(39)36-19-17-35(18-20-36)28-13-7-9-14-32-28/h5-7,9,11-14,23-24,26H,2-4,8,10,15-22H2,1H3,(H,33,38)(H,34,40)
InChIKeyNCNVXYYDZVEOGC-UHFFFAOYSA-N
XLogP3.75
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199202
(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199178
(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199186
4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 122334873
2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611654
N-(2-ethoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921511
N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611588
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 120631278
N-(2-ethoxyphenyl)-2-ethylpiperidine-1-carboxamide
CID 6468578
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
(2S)-N-(2-ethoxyphenyl)-2-(2-pyrazol-1-ylethyl)piperidine-1-carboxamide
CID 95714167
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (CID 156611638) is N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is CCOc1ccccc1NC(=O)N1CCCCCCNC(=O)C2CC(C(=O)N3CCN(c4ccccn4)CC3)CC21.
What is the InChIKey of N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The InChIKey is NCNVXYYDZVEOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-2-41-27-12-6-5-11-25(27)34-31(40)37-16-10-4-3-8-15-33-29(38)24-21-23(22-26(24)37)30(39)36-19-17-35(18-20-36)28-13-7-9-14-32-28/h5-7,9,11-14,23-24,26H,2-4,8,10,15-22H2,1H3,(H,33,38)(H,34,40).
What are the key properties of N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide has a molecular weight of 562.72 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is sourced from PubChem (CID 156611638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).