(5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one

C22H25N5O2 — CID 121428620

IUPAC(5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one
SMILESCCn1ncc2cc3nc(c21)/C=C\COC(C)(C)[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C22H25N5O2/c1-4-27-19-16(14-23-27)13-18-24-17(19)11-8-12-29-22(2,3)20(26-21(28)25-18)15-9-6-5-7-10-15/h5-11,13-14,20H,4,12H2,1-3H3,(H2,24,25,26,28)/b11-8-/t20-/m0/s1
InChIKeyUBKITLSETNCEQV-WUQYLLKWSA-N
MW391.48 g/mol
LogP4.14
Rot. Bonds2

About (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one

(5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one (PubChem CID 121428620) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one.

Molecular Properties

Compound Name(5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one
PubChem CID121428620
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one
SMILESCCn1ncc2cc3nc(c21)/C=C\COC(C)(C)[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C22H25N5O2/c1-4-27-19-16(14-23-27)13-18-24-17(19)11-8-12-29-22(2,3)20(26-21(28)25-18)15-9-6-5-7-10-15/h5-11,13-14,20H,4,12H2,1-3H3,(H2,24,25,26,28)/b11-8-/t20-/m0/s1
InChIKeyUBKITLSETNCEQV-WUQYLLKWSA-N
XLogP4.14
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one?
The IUPAC name of (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one (CID 121428620) is (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one.
What is the SMILES notation for (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one?
The canonical SMILES for (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one is CCn1ncc2cc3nc(c21)/C=C\COC(C)(C)[C@H](c1ccccc1)NC(=O)N3.
What is the InChIKey of (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one?
The InChIKey is UBKITLSETNCEQV-WUQYLLKWSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-4-27-19-16(14-23-27)13-18-24-17(19)11-8-12-29-22(2,3)20(26-21(28)25-18)15-9-6-5-7-10-15/h5-11,13-14,20H,4,12H2,1-3H3,(H2,24,25,26,28)/b11-8-/t20-/m0/s1.
What are the key properties of (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one?
(5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one has a molecular weight of 391.48 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one is sourced from PubChem (CID 121428620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).