4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine

C31H29Br2N3O — CID 67236552

IUPAC4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine
SMILESBrc1ccc(C2CCC(c3ccc(Br)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1
InChIInChI=1S/C31H29Br2N3O/c32-26-8-1-23(2-9-26)29-14-15-30(24-3-10-27(33)11-4-24)36(29)28-12-5-22(6-13-28)25-7-16-31(34-21-25)35-17-19-37-20-18-35/h1-13,16,21,29-30H,14-15,17-20H2
InChIKeyCIYJCAOQFQDNMB-UHFFFAOYSA-N
MW619.40 g/mol
LogP8.19
Rot. Bonds5

About 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine

4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine (PubChem CID 67236552) has the molecular formula C31H29Br2N3O and a molecular weight of 619.40 g/mol. Its IUPAC name is 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine
PubChem CID67236552
Molecular FormulaC31H29Br2N3O
Molecular Weight619.40 g/mol
Exact Mass617.07
IUPAC Name4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine
SMILESBrc1ccc(C2CCC(c3ccc(Br)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1
InChIInChI=1S/C31H29Br2N3O/c32-26-8-1-23(2-9-26)29-14-15-30(24-3-10-27(33)11-4-24)36(29)28-12-5-22(6-13-28)25-7-16-31(34-21-25)35-17-19-37-20-18-35/h1-13,16,21,29-30H,14-15,17-20H2
InChIKeyCIYJCAOQFQDNMB-UHFFFAOYSA-N
XLogP8.19
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.40
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine (CID 67236552) is 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine is Brc1ccc(C2CCC(c3ccc(Br)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1.
What is the InChIKey of 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine?
The InChIKey is CIYJCAOQFQDNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Br2N3O/c32-26-8-1-23(2-9-26)29-14-15-30(24-3-10-27(33)11-4-24)36(29)28-12-5-22(6-13-28)25-7-16-31(34-21-25)35-17-19-37-20-18-35/h1-13,16,21,29-30H,14-15,17-20H2.
What are the key properties of 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine?
4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine has a molecular weight of 619.40 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2,5-bis(4-bromophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine is sourced from PubChem (CID 67236552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).