(2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

C28H24N2O2 — CID 177393221

IUPAC(2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
SMILESCC(=C[C@@]12c3ccccc3C(=O)N1CCc1c2[nH]c2c(C)cccc12)c1ccccc1O
InChIInChI=1S/C28H24N2O2/c1-17-8-7-11-20-21-14-15-30-27(32)22-10-3-5-12-23(22)28(30,26(21)29-25(17)20)16-18(2)19-9-4-6-13-24(19)31/h3-13,16,29,31H,14-15H2,1-2H3/t28-/m0/s1
InChIKeyFIQGCTUXTBYIKF-NDEPHWFRSA-N
MW420.51 g/mol
LogP5.54
Rot. Bonds2

About (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

(2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one (PubChem CID 177393221) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one.

Molecular Properties

Compound Name(2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
PubChem CID177393221
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name(2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
SMILESCC(=C[C@@]12c3ccccc3C(=O)N1CCc1c2[nH]c2c(C)cccc12)c1ccccc1O
InChIInChI=1S/C28H24N2O2/c1-17-8-7-11-20-21-14-15-30-27(32)22-10-3-5-12-23(22)28(30,26(21)29-25(17)20)16-18(2)19-9-4-6-13-24(19)31/h3-13,16,29,31H,14-15H2,1-2H3/t28-/m0/s1
InChIKeyFIQGCTUXTBYIKF-NDEPHWFRSA-N
XLogP5.54
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one?
The IUPAC name of (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one (CID 177393221) is (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one.
What is the SMILES notation for (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one?
The canonical SMILES for (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one is CC(=C[C@@]12c3ccccc3C(=O)N1CCc1c2[nH]c2c(C)cccc12)c1ccccc1O.
What is the InChIKey of (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one?
The InChIKey is FIQGCTUXTBYIKF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-17-8-7-11-20-21-14-15-30-27(32)22-10-3-5-12-23(22)28(30,26(21)29-25(17)20)16-18(2)19-9-4-6-13-24(19)31/h3-13,16,29,31H,14-15H2,1-2H3/t28-/m0/s1.
What are the key properties of (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one?
(2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one has a molecular weight of 420.51 g/mol, XLogP of 5.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one is sourced from PubChem (CID 177393221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).