1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione

C32H30N2O4 — CID 155415845

IUPAC1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione
SMILESC[C@@H]1[C@@H]2CN(C(=O)CCCC(=O)N3C[C@H]4CC45C3=CC(=O)c3ccccc35)C3=CC(O)c4ccccc4C312
InChIInChI=1S/C32H30N2O4/c1-18-24-17-34(28-14-26(36)21-8-3-5-10-23(21)32(18,24)28)30(38)12-6-11-29(37)33-16-19-15-31(19)22-9-4-2-7-20(22)25(35)13-27(31)33/h2-5,7-10,13-14,18-19,24,26,36H,6,11-12,15-17H2,1H3/t18-,19-,24+,26?,31?,32?/m1/s1
InChIKeyGZRNMYNCBKIMIN-GEUQCPASSA-N
MW506.60 g/mol
LogP4.01
Rot. Bonds4

About 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione

1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione (PubChem CID 155415845) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione
PubChem CID155415845
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione
SMILESC[C@@H]1[C@@H]2CN(C(=O)CCCC(=O)N3C[C@H]4CC45C3=CC(=O)c3ccccc35)C3=CC(O)c4ccccc4C312
InChIInChI=1S/C32H30N2O4/c1-18-24-17-34(28-14-26(36)21-8-3-5-10-23(21)32(18,24)28)30(38)12-6-11-29(37)33-16-19-15-31(19)22-9-4-2-7-20(22)25(35)13-27(31)33/h2-5,7-10,13-14,18-19,24,26,36H,6,11-12,15-17H2,1H3/t18-,19-,24+,26?,31?,32?/m1/s1
InChIKeyGZRNMYNCBKIMIN-GEUQCPASSA-N
XLogP4.01
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione?
The IUPAC name of 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione (CID 155415845) is 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione.
What is the SMILES notation for 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione?
The canonical SMILES for 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione is C[C@@H]1[C@@H]2CN(C(=O)CCCC(=O)N3C[C@H]4CC45C3=CC(=O)c3ccccc35)C3=CC(O)c4ccccc4C312.
What is the InChIKey of 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione?
The InChIKey is GZRNMYNCBKIMIN-GEUQCPASSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-18-24-17-34(28-14-26(36)21-8-3-5-10-23(21)32(18,24)28)30(38)12-6-11-29(37)33-16-19-15-31(19)22-9-4-2-7-20(22)25(35)13-27(31)33/h2-5,7-10,13-14,18-19,24,26,36H,6,11-12,15-17H2,1H3/t18-,19-,24+,26?,31?,32?/m1/s1.
What are the key properties of 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione?
1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione has a molecular weight of 506.60 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13S,14R)-8-hydroxy-14-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione is sourced from PubChem (CID 155415845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).