4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one

C19H18N4O2 — CID 135475893

IUPAC4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one
SMILESO=c1[nH]ccc2c1c1cnccc1c1nc(C3CCC(O)CC3)cn21
InChIInChI=1S/C19H18N4O2/c24-12-3-1-11(2-4-12)15-10-23-16-6-8-21-19(25)17(16)14-9-20-7-5-13(14)18(23)22-15/h5-12,24H,1-4H2,(H,21,25)
InChIKeyMVXCABUYZWFNAR-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.74
Rot. Bonds1

About 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one

4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one (PubChem CID 135475893) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one.

Molecular Properties

Compound Name4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one
PubChem CID135475893
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one
SMILESO=c1[nH]ccc2c1c1cnccc1c1nc(C3CCC(O)CC3)cn21
InChIInChI=1S/C19H18N4O2/c24-12-3-1-11(2-4-12)15-10-23-16-6-8-21-19(25)17(16)14-9-20-7-5-13(14)18(23)22-15/h5-12,24H,1-4H2,(H,21,25)
InChIKeyMVXCABUYZWFNAR-UHFFFAOYSA-N
XLogP2.74
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one with MolForge

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Related Compounds

1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one
CID 161463609
4-tert-butyl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157357641
5-(2-oxo-2-piperidin-4-ylethyl)-2H-pyrido[4,3-c][1,6]naphthyridine-1,6-dione;dihydrochloride
CID 68914756
6-propan-2-yl-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 67416123
6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 25097797
3-cyclopropyl-1-methylpyrrolo[2,3-c]pyridine;ethane
CID 167522006
7,10,14,25,28,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 20674035
4-bromo-2H-2,6-naphthyridin-1-one
CID 118436923
1-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-1-pyridin-3-ylurea
CID 175810660
8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
CID 58094084
4-[2-(2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-4-yl)ethyl]-2,5,15-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 58202809
4-(2-methylpyrimidin-4-yl)cyclohexan-1-ol
CID 139330455

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one?
The IUPAC name of 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one (CID 135475893) is 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one.
What is the SMILES notation for 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one?
The canonical SMILES for 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one is O=c1[nH]ccc2c1c1cnccc1c1nc(C3CCC(O)CC3)cn21.
What is the InChIKey of 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one?
The InChIKey is MVXCABUYZWFNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-12-3-1-11(2-4-12)15-10-23-16-6-8-21-19(25)17(16)14-9-20-7-5-13(14)18(23)22-15/h5-12,24H,1-4H2,(H,21,25).
What are the key properties of 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one?
4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one has a molecular weight of 334.38 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one is sourced from PubChem (CID 135475893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).