3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one

C30H30N4O4 — CID 90001302

IUPAC3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C([C@H]1CCCO1)N1CC(CN2C(=O)C3(CCOC3)N=C2c2ccc(-c3ccc4cccnc4c3)cc2)C1
InChIInChI=1S/C30H30N4O4/c35-28(26-4-2-13-38-26)33-16-20(17-33)18-34-27(32-30(29(34)36)11-14-37-19-30)23-8-5-21(6-9-23)24-10-7-22-3-1-12-31-25(22)15-24/h1,3,5-10,12,15,20,26H,2,4,11,13-14,16-19H2/t26-,30?/m1/s1
InChIKeyNAXLMJREWJUTFM-FIQOPJFZSA-N
MW510.59 g/mol
LogP3.29
Rot. Bonds5

About 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one

3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 90001302) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID90001302
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C([C@H]1CCCO1)N1CC(CN2C(=O)C3(CCOC3)N=C2c2ccc(-c3ccc4cccnc4c3)cc2)C1
InChIInChI=1S/C30H30N4O4/c35-28(26-4-2-13-38-26)33-16-20(17-33)18-34-27(32-30(29(34)36)11-14-37-19-30)23-8-5-21(6-9-23)24-10-7-22-3-1-12-31-25(22)15-24/h1,3,5-10,12,15,20,26H,2,4,11,13-14,16-19H2/t26-,30?/m1/s1
InChIKeyNAXLMJREWJUTFM-FIQOPJFZSA-N
XLogP3.29
TPSA84.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (CID 90001302) is 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is O=C([C@H]1CCCO1)N1CC(CN2C(=O)C3(CCOC3)N=C2c2ccc(-c3ccc4cccnc4c3)cc2)C1.
What is the InChIKey of 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is NAXLMJREWJUTFM-FIQOPJFZSA-N. The full InChI is InChI=1S/C30H30N4O4/c35-28(26-4-2-13-38-26)33-16-20(17-33)18-34-27(32-30(29(34)36)11-14-37-19-30)23-8-5-21(6-9-23)24-10-7-22-3-1-12-31-25(22)15-24/h1,3,5-10,12,15,20,26H,2,4,11,13-14,16-19H2/t26-,30?/m1/s1.
What are the key properties of 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 510.59 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2R)-oxolane-2-carbonyl]azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 90001302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).