17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one

C18H11N3O2 — CID 818905

IUPAC17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
SMILESNc1c(O)cc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIInChI=1S/C18H11N3O2/c19-16-9-4-3-5-10-15(9)11(8-14(16)22)17-20-12-6-1-2-7-13(12)21(17)18(10)23/h1-8,22H,19H2
InChIKeyMVVONFLQDZGRSB-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.88
Rot. Bonds

About 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one

17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one (PubChem CID 818905) has the molecular formula C18H11N3O2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one.

Molecular Properties

Compound Name17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
PubChem CID818905
Molecular FormulaC18H11N3O2
Molecular Weight301.31 g/mol
Exact Mass301.09
IUPAC Name17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
SMILESNc1c(O)cc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIInChI=1S/C18H11N3O2/c19-16-9-4-3-5-10-15(9)11(8-14(16)22)17-20-12-6-1-2-7-13(12)21(17)18(10)23/h1-8,22H,19H2
InChIKeyMVVONFLQDZGRSB-UHFFFAOYSA-N
XLogP2.88
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one with MolForge

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Related Compounds

17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 166642637
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid
CID 3467590
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbaldehyde
CID 88895903
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
15-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 4999170
21,40-dibromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione
CID 25007098
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-ol
CID 146639537
22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione
CID 89336942
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
15,17-di(carbazol-9-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 121248140

Frequently Asked Questions

What is the IUPAC name of 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The IUPAC name of 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one (CID 818905) is 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one.
What is the SMILES notation for 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The canonical SMILES for 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one is Nc1c(O)cc2c3c1cccc3c(=O)n1c3ccccc3nc21.
What is the InChIKey of 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The InChIKey is MVVONFLQDZGRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2/c19-16-9-4-3-5-10-15(9)11(8-14(16)22)17-20-12-6-1-2-7-13(12)21(17)18(10)23/h1-8,22H,19H2.
What are the key properties of 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one has a molecular weight of 301.31 g/mol, XLogP of 2.88, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one is sourced from PubChem (CID 818905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).