(1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C30H36N6O3 — CID 102097010

IUPAC(1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(CCCCN3CCN(c5ncccn5)CC3)C(=O)[C@@H]42)c(C)c1
InChIInChI=1S/C30H36N6O3/c1-18-6-7-20(19(2)16-18)26-25-21-17-22(27(25)39-33-26)24-23(21)28(37)36(29(24)38)11-4-3-10-34-12-14-35(15-13-34)30-31-8-5-9-32-30/h5-9,16,21-25,27H,3-4,10-15,17H2,1-2H3/t21-,22+,23-,24+,25+,27+/m1/s1
InChIKeyYNGRYLXWXCVKGV-WADPJWBESA-N
MW528.66 g/mol
LogP2.67
Rot. Bonds7

About (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 102097010) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID102097010
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name(1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(CCCCN3CCN(c5ncccn5)CC3)C(=O)[C@@H]42)c(C)c1
InChIInChI=1S/C30H36N6O3/c1-18-6-7-20(19(2)16-18)26-25-21-17-22(27(25)39-33-26)24-23(21)28(37)36(29(24)38)11-4-3-10-34-12-14-35(15-13-34)30-31-8-5-9-32-30/h5-9,16,21-25,27H,3-4,10-15,17H2,1-2H3/t21-,22+,23-,24+,25+,27+/m1/s1
InChIKeyYNGRYLXWXCVKGV-WADPJWBESA-N
XLogP2.67
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 102097010) is (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is Cc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(CCCCN3CCN(c5ncccn5)CC3)C(=O)[C@@H]42)c(C)c1.
What is the InChIKey of (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is YNGRYLXWXCVKGV-WADPJWBESA-N. The full InChI is InChI=1S/C30H36N6O3/c1-18-6-7-20(19(2)16-18)26-25-21-17-22(27(25)39-33-26)24-23(21)28(37)36(29(24)38)11-4-3-10-34-12-14-35(15-13-34)30-31-8-5-9-32-30/h5-9,16,21-25,27H,3-4,10-15,17H2,1-2H3/t21-,22+,23-,24+,25+,27+/m1/s1.
What are the key properties of (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 528.66 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,8R,12S)-5-(2,4-dimethylphenyl)-10-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 102097010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).