5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

C50H35N3O4 — CID 164707240

IUPAC5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESO=c1c2ccccc2n2c3ccc(N(c4ccc5c(c4)c(=O)c4cccc6c(=O)c7ccccc7n5c64)C45CC6CC(CC(C6)C4)C5)cc3c(=O)c3cccc1c32
InChIInChI=1S/C50H35N3O4/c54-46-32-7-1-3-13-40(32)51-42-17-15-30(22-38(42)48(56)36-11-5-9-34(46)44(36)51)53(50-24-27-19-28(25-50)21-29(20-27)26-50)31-16-18-43-39(23-31)49(57)37-12-6-10-35-45(37)52(43)41-14-4-2-8-33(41)47(35)55/h1-18,22-23,27-29H,19-21,24-26H2
InChIKeyRBUMRFSXEGIFJY-UHFFFAOYSA-N
MW741.85 g/mol
LogP9.53
Rot. Bonds3

About 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (PubChem CID 164707240) has the molecular formula C50H35N3O4 and a molecular weight of 741.85 g/mol. Its IUPAC name is 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.

Molecular Properties

Compound Name5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
PubChem CID164707240
Molecular FormulaC50H35N3O4
Molecular Weight741.85 g/mol
Exact Mass741.26
IUPAC Name5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESO=c1c2ccccc2n2c3ccc(N(c4ccc5c(c4)c(=O)c4cccc6c(=O)c7ccccc7n5c64)C45CC6CC(CC(C6)C4)C5)cc3c(=O)c3cccc1c32
InChIInChI=1S/C50H35N3O4/c54-46-32-7-1-3-13-40(32)51-42-17-15-30(22-38(42)48(56)36-11-5-9-34(46)44(36)51)53(50-24-27-19-28(25-50)21-29(20-27)26-50)31-16-18-43-39(23-31)49(57)37-12-6-10-35-45(37)52(43)41-14-4-2-8-33(41)47(35)55/h1-18,22-23,27-29H,19-21,24-26H2
InChIKeyRBUMRFSXEGIFJY-UHFFFAOYSA-N
XLogP9.53
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The IUPAC name of 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (CID 164707240) is 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.
What is the SMILES notation for 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The canonical SMILES for 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is O=c1c2ccccc2n2c3ccc(N(c4ccc5c(c4)c(=O)c4cccc6c(=O)c7ccccc7n5c64)C45CC6CC(CC(C6)C4)C5)cc3c(=O)c3cccc1c32.
What is the InChIKey of 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The InChIKey is RBUMRFSXEGIFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3O4/c54-46-32-7-1-3-13-40(32)51-42-17-15-30(22-38(42)48(56)36-11-5-9-34(46)44(36)51)53(50-24-27-19-28(25-50)21-29(20-27)26-50)31-16-18-43-39(23-31)49(57)37-12-6-10-35-45(37)52(43)41-14-4-2-8-33(41)47(35)55/h1-18,22-23,27-29H,19-21,24-26H2.
What are the key properties of 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione has a molecular weight of 741.85 g/mol, XLogP of 9.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is sourced from PubChem (CID 164707240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).