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

C30H31N5O3 — CID 90001403

IUPAC3-[[1-(pyrrolidine-1-carbonyl)azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C(N1CCCC1)N1CC(CN2C(=O)C3(CCOC3)N=C2c2ccc(-c3ccc4cccnc4c3)cc2)C1
InChIInChI=1S/C30H31N5O3/c36-28-30(11-15-38-20-30)32-27(35(28)19-21-17-34(18-21)29(37)33-13-1-2-14-33)24-8-5-22(6-9-24)25-10-7-23-4-3-12-31-26(23)16-25/h3-10,12,16,21H,1-2,11,13-15,17-20H2
InChIKeyUZWQLJKFIVLGKH-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.80
Rot. Bonds4

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

3-[[1-(pyrrolidine-1-carbonyl)azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 90001403) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[[1-(pyrrolidine-1-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-(pyrrolidine-1-carbonyl)azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID90001403
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name3-[[1-(pyrrolidine-1-carbonyl)azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C(N1CCCC1)N1CC(CN2C(=O)C3(CCOC3)N=C2c2ccc(-c3ccc4cccnc4c3)cc2)C1
InChIInChI=1S/C30H31N5O3/c36-28-30(11-15-38-20-30)32-27(35(28)19-21-17-34(18-21)29(37)33-13-1-2-14-33)24-8-5-22(6-9-24)25-10-7-23-4-3-12-31-26(23)16-25/h3-10,12,16,21H,1-2,11,13-15,17-20H2
InChIKeyUZWQLJKFIVLGKH-UHFFFAOYSA-N
XLogP3.80
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(pyrrolidine-1-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-(pyrrolidine-1-carbonyl)azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (CID 90001403) is 3-[[1-(pyrrolidine-1-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-(pyrrolidine-1-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-(pyrrolidine-1-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(N1CCCC1)N1CC(CN2C(=O)C3(CCOC3)N=C2c2ccc(-c3ccc4cccnc4c3)cc2)C1.
What is the InChIKey of 3-[[1-(pyrrolidine-1-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 UZWQLJKFIVLGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c36-28-30(11-15-38-20-30)32-27(35(28)19-21-17-34(18-21)29(37)33-13-1-2-14-33)24-8-5-22(6-9-24)25-10-7-23-4-3-12-31-26(23)16-25/h3-10,12,16,21H,1-2,11,13-15,17-20H2.
What are the key properties of 3-[[1-(pyrrolidine-1-carbonyl)azetidin-3-yl]methyl]-2-(4-quinolin-7-ylphenyl)-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
3-[[1-(pyrrolidine-1-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 509.61 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(pyrrolidine-1-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 90001403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).