N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide

C22H20N4O3 — CID 10452862

IUPACN-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C1NN=Cc2cn(CCO)c3cc(NC(=O)C4CC4c4ccccc4)cc1c23
InChIInChI=1S/C22H20N4O3/c27-7-6-26-12-14-11-23-25-22(29)18-8-15(9-19(26)20(14)18)24-21(28)17-10-16(17)13-4-2-1-3-5-13/h1-5,8-9,11-12,16-17,27H,6-7,10H2,(H,24,28)(H,25,29)
InChIKeyIAYAYQFVGKLUIW-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.45
Rot. Bonds5

About N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide

N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 10452862) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID10452862
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C1NN=Cc2cn(CCO)c3cc(NC(=O)C4CC4c4ccccc4)cc1c23
InChIInChI=1S/C22H20N4O3/c27-7-6-26-12-14-11-23-25-22(29)18-8-15(9-19(26)20(14)18)24-21(28)17-10-16(17)13-4-2-1-3-5-13/h1-5,8-9,11-12,16-17,27H,6-7,10H2,(H,24,28)(H,25,29)
InChIKeyIAYAYQFVGKLUIW-UHFFFAOYSA-N
XLogP2.45
TPSA95.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

PF-477736
CID 135565545
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^{4,13]trideca-1(12),2,4,6,8(13)-pentaen-6-yl]acetamide
CID 135984730
10-(2-hydroxyethyl)-2,2-dimethyl-2,3,5,10-tetrahydro-[1,2]diazepino[3,4,5,6-def]carbazol-6(1H)-one
CID 71626804
(2R)-N-[2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide
CID 136236259
N-{(1E)-2-[1-benzylindol-3-yl]-1-azavinyl}(4-aminophenyl)carboxamide
CID 25237282
1-(2-methoxyethyl)-N-naphthalen-2-ylindole-3-carboxamide
CID 56642426
N-[(2S)-1-hydroxypropan-2-yl]-1-(4-methylphenyl)-4-(5-methyl-2-pyridinyl)indazole-6-carboxamide
CID 49847674
N-[(2S)-1-hydroxypropan-2-yl]-4-(5-methyl-2-pyridinyl)-1-(2-propan-2-ylphenyl)indazole-6-carboxamide
CID 49847799
N-(9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-phenylcyclopropane-1-carboxamide
CID 135543617
N-(3-{N'-[(E)-(1H-Indol-3-YL)methylidene]hydrazinecarbonyl}phenyl)acetamide
CID 135804470
US9926282, Example 302
CID 145995397
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0,4,13]trideca-1,4(13),5,7,11-pentaen-6-yl]acetamide hydrochloride
CID 137219757

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide (CID 10452862) is N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide is O=C1NN=Cc2cn(CCO)c3cc(NC(=O)C4CC4c4ccccc4)cc1c23.
What is the InChIKey of N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is IAYAYQFVGKLUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-7-6-26-12-14-11-23-25-22(29)18-8-15(9-19(26)20(14)18)24-21(28)17-10-16(17)13-4-2-1-3-5-13/h1-5,8-9,11-12,16-17,27H,6-7,10H2,(H,24,28)(H,25,29).
What are the key properties of N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide?
N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 10452862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).