(5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

C22H27N5O3 — CID 121428539

IUPAC(5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)CCCO[C@@H]([C@H](C)O)[C@@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C22H27N5O3/c1-3-27-20-16(13-23-27)12-18-24-17(20)10-7-11-30-21(14(2)28)19(26-22(29)25-18)15-8-5-4-6-9-15/h4-6,8-9,12-14,19,21,28H,3,7,10-11H2,1-2H3,(H2,24,25,26,29)/t14-,19+,21-/m0/s1
InChIKeyZOCDMCKSAQKHPE-ZKYUUJBMSA-N
MW409.49 g/mol
LogP3.03
Rot. Bonds3

About (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

(5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (PubChem CID 121428539) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.

Molecular Properties

Compound Name(5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
PubChem CID121428539
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)CCCO[C@@H]([C@H](C)O)[C@@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C22H27N5O3/c1-3-27-20-16(13-23-27)12-18-24-17(20)10-7-11-30-21(14(2)28)19(26-22(29)25-18)15-8-5-4-6-9-15/h4-6,8-9,12-14,19,21,28H,3,7,10-11H2,1-2H3,(H2,24,25,26,29)/t14-,19+,21-/m0/s1
InChIKeyZOCDMCKSAQKHPE-ZKYUUJBMSA-N
XLogP3.03
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The IUPAC name of (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (CID 121428539) is (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.
What is the SMILES notation for (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The canonical SMILES for (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is CCn1ncc2cc3nc(c21)CCCO[C@@H]([C@H](C)O)[C@@H](c1ccccc1)NC(=O)N3.
What is the InChIKey of (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The InChIKey is ZOCDMCKSAQKHPE-ZKYUUJBMSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-27-20-16(13-23-27)12-18-24-17(20)10-7-11-30-21(14(2)28)19(26-22(29)25-18)15-8-5-4-6-9-15/h4-6,8-9,12-14,19,21,28H,3,7,10-11H2,1-2H3,(H2,24,25,26,29)/t14-,19+,21-/m0/s1.
What are the key properties of (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
(5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one has a molecular weight of 409.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-13-ethyl-6-[(1S)-1-hydroxyethyl]-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is sourced from PubChem (CID 121428539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).