2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C22H26BrN3O2 — CID 90000948

IUPAC2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CCCC3)N=C2c2ccc(Br)cc2)C1
InChIInChI=1S/C22H26BrN3O2/c23-18-7-5-16(6-8-18)19-24-22(10-1-2-11-22)21(28)26(19)14-15-9-12-25(13-15)20(27)17-3-4-17/h5-8,15,17H,1-4,9-14H2/t15-/m1/s1
InChIKeyPRBQPMBPXGAPMZ-OAHLLOKOSA-N
MW444.37 g/mol
LogP3.61
Rot. Bonds4

About 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 90000948) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID90000948
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CCCC3)N=C2c2ccc(Br)cc2)C1
InChIInChI=1S/C22H26BrN3O2/c23-18-7-5-16(6-8-18)19-24-22(10-1-2-11-22)21(28)26(19)14-15-9-12-25(13-15)20(27)17-3-4-17/h5-8,15,17H,1-4,9-14H2/t15-/m1/s1
InChIKeyPRBQPMBPXGAPMZ-OAHLLOKOSA-N
XLogP3.61
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 90000948) is 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CCCC3)N=C2c2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is PRBQPMBPXGAPMZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c23-18-7-5-16(6-8-18)19-24-22(10-1-2-11-22)21(28)26(19)14-15-9-12-25(13-15)20(27)17-3-4-17/h5-8,15,17H,1-4,9-14H2/t15-/m1/s1.
What are the key properties of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 444.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 90000948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).