2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione

C27H20N2O7 — CID 163236534

IUPAC2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)C(C(=O)[C@@H]1CCN1)C2=O)c1ccc2c(c1)C(=O)C(C(=O)[C@@H]1CCN1)C2=O
InChIInChI=1S/C27H20N2O7/c30-21(11-1-3-13-15(9-11)24(33)19(22(13)31)26(35)17-5-7-28-17)12-2-4-14-16(10-12)25(34)20(23(14)32)27(36)18-6-8-29-18/h1-4,9-10,17-20,28-29H,5-8H2/t17-,18-,19?,20?/m0/s1
InChIKeyDMDGDNWRWMHWML-VCAKUFKGSA-N
MW484.46 g/mol
LogP0.77
Rot. Bonds6

About 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione

2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione (PubChem CID 163236534) has the molecular formula C27H20N2O7 and a molecular weight of 484.46 g/mol. Its IUPAC name is 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione
PubChem CID163236534
Molecular FormulaC27H20N2O7
Molecular Weight484.46 g/mol
Exact Mass484.13
IUPAC Name2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)C(C(=O)[C@@H]1CCN1)C2=O)c1ccc2c(c1)C(=O)C(C(=O)[C@@H]1CCN1)C2=O
InChIInChI=1S/C27H20N2O7/c30-21(11-1-3-13-15(9-11)24(33)19(22(13)31)26(35)17-5-7-28-17)12-2-4-14-16(10-12)25(34)20(23(14)32)27(36)18-6-8-29-18/h1-4,9-10,17-20,28-29H,5-8H2/t17-,18-,19?,20?/m0/s1
InChIKeyDMDGDNWRWMHWML-VCAKUFKGSA-N
XLogP0.77
TPSA143.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione?
The IUPAC name of 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione (CID 163236534) is 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione.
What is the SMILES notation for 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione?
The canonical SMILES for 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione is O=C(c1ccc2c(c1)C(=O)C(C(=O)[C@@H]1CCN1)C2=O)c1ccc2c(c1)C(=O)C(C(=O)[C@@H]1CCN1)C2=O.
What is the InChIKey of 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione?
The InChIKey is DMDGDNWRWMHWML-VCAKUFKGSA-N. The full InChI is InChI=1S/C27H20N2O7/c30-21(11-1-3-13-15(9-11)24(33)19(22(13)31)26(35)17-5-7-28-17)12-2-4-14-16(10-12)25(34)20(23(14)32)27(36)18-6-8-29-18/h1-4,9-10,17-20,28-29H,5-8H2/t17-,18-,19?,20?/m0/s1.
What are the key properties of 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione?
2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione has a molecular weight of 484.46 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azetidine-2-carbonyl]-5-[2-[(2S)-azetidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]indene-1,3-dione is sourced from PubChem (CID 163236534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).