N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide

C22H31N3O4 — CID 10179188

IUPACN-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
SMILESCOc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)NC(C)(C)C
InChIInChI=1S/C22H31N3O4/c1-22(2,3)23-21(27)25-15-7-6-8-16(25)20(26)24-10-9-13-11-14(28-4)12-17(29-5)18(13)19(15)24/h11-12,15-16,19H,6-10H2,1-5H3,(H,23,27)
InChIKeyCSRNVIDQXIERPV-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.87
Rot. Bonds2

About N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide

N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide (PubChem CID 10179188) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
PubChem CID10179188
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
SMILESCOc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)NC(C)(C)C
InChIInChI=1S/C22H31N3O4/c1-22(2,3)23-21(27)25-15-7-6-8-16(25)20(26)24-10-9-13-11-14(28-4)12-17(29-5)18(13)19(15)24/h11-12,15-16,19H,6-10H2,1-5H3,(H,23,27)
InChIKeyCSRNVIDQXIERPV-UHFFFAOYSA-N
XLogP2.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide?
The IUPAC name of N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide (CID 10179188) is N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide.
What is the SMILES notation for N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide?
The canonical SMILES for N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide is COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide?
The InChIKey is CSRNVIDQXIERPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)23-21(27)25-15-7-6-8-16(25)20(26)24-10-9-13-11-14(28-4)12-17(29-5)18(13)19(15)24/h11-12,15-16,19H,6-10H2,1-5H3,(H,23,27).
What are the key properties of N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide?
N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide is sourced from PubChem (CID 10179188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).