quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate

C27H23N3O4 — CID 5261343

IUPACquinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)Oc3cccc4cccnc34)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C
InChIInChI=1S/C27H23N3O4/c1-25(2)26(3)9-10-27(25,24(31)34-18-8-4-6-15-7-5-11-28-21(15)18)23-22(26)29-16-12-19-20(33-14-32-19)13-17(16)30-23/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyVMZXXABKUQGZQE-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.84
Rot. Bonds2

About quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate

quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate (PubChem CID 5261343) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate
PubChem CID5261343
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Namequinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)Oc3cccc4cccnc34)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C
InChIInChI=1S/C27H23N3O4/c1-25(2)26(3)9-10-27(25,24(31)34-18-8-4-6-15-7-5-11-28-21(15)18)23-22(26)29-16-12-19-20(33-14-32-19)13-17(16)30-23/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyVMZXXABKUQGZQE-UHFFFAOYSA-N
XLogP4.84
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate?
The IUPAC name of quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate (CID 5261343) is quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate.
What is the SMILES notation for quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate?
The canonical SMILES for quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate is CC12CCC(C(=O)Oc3cccc4cccnc34)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C.
What is the InChIKey of quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate?
The InChIKey is VMZXXABKUQGZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-25(2)26(3)9-10-27(25,24(31)34-18-8-4-6-15-7-5-11-28-21(15)18)23-22(26)29-16-12-19-20(33-14-32-19)13-17(16)30-23/h4-8,11-13H,9-10,14H2,1-3H3.
What are the key properties of quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate?
quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate is sourced from PubChem (CID 5261343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).