1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol

C29H19N3O — CID 71591409

IUPAC1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1cc2c(c3ccccc13)Cc1nc3cccnc3nc1C2
InChIInChI=1S/C29H19N3O/c33-27-12-11-17-6-1-2-7-19(17)28(27)23-14-18-15-25-26(31-24-10-5-13-30-29(24)32-25)16-22(18)20-8-3-4-9-21(20)23/h1-14,33H,15-16H2
InChIKeyWVXAWHOMXPQOKS-UHFFFAOYSA-N
MW425.49 g/mol
LogP6.20
Rot. Bonds1

About 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol

1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol (PubChem CID 71591409) has the molecular formula C29H19N3O and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol.

Molecular Properties

Compound Name1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol
PubChem CID71591409
Molecular FormulaC29H19N3O
Molecular Weight425.49 g/mol
Exact Mass425.15
IUPAC Name1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1cc2c(c3ccccc13)Cc1nc3cccnc3nc1C2
InChIInChI=1S/C29H19N3O/c33-27-12-11-17-6-1-2-7-19(17)28(27)23-14-18-15-25-26(31-24-10-5-13-30-29(24)32-25)16-22(18)20-8-3-4-9-21(20)23/h1-14,33H,15-16H2
InChIKeyWVXAWHOMXPQOKS-UHFFFAOYSA-N
XLogP6.20
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol?
The IUPAC name of 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol (CID 71591409) is 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol.
What is the SMILES notation for 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol?
The canonical SMILES for 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol is Oc1ccc2ccccc2c1-c1cc2c(c3ccccc13)Cc1nc3cccnc3nc1C2.
What is the InChIKey of 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol?
The InChIKey is WVXAWHOMXPQOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O/c33-27-12-11-17-6-1-2-7-19(17)28(27)23-14-18-15-25-26(31-24-10-5-13-30-29(24)32-25)16-22(18)20-8-3-4-9-21(20)23/h1-14,33H,15-16H2.
What are the key properties of 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol?
1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol has a molecular weight of 425.49 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15,17,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol is sourced from PubChem (CID 71591409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).