3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid

C25H29N5O3 — CID 90839350

IUPAC3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
SMILESCc1c(-c2ccccc2)c(N2CCC(N(C)C)C2)c2oc(CNCCC(=O)O)nc2c1C#N
InChIInChI=1S/C25H29N5O3/c1-16-19(13-26)23-25(33-20(28-23)14-27-11-9-21(31)32)24(22(16)17-7-5-4-6-8-17)30-12-10-18(15-30)29(2)3/h4-8,18,27H,9-12,14-15H2,1-3H3,(H,31,32)
InChIKeyMBPHKMUQIUMKPF-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.38
Rot. Bonds8

About 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid

3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid (PubChem CID 90839350) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
PubChem CID90839350
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
SMILESCc1c(-c2ccccc2)c(N2CCC(N(C)C)C2)c2oc(CNCCC(=O)O)nc2c1C#N
InChIInChI=1S/C25H29N5O3/c1-16-19(13-26)23-25(33-20(28-23)14-27-11-9-21(31)32)24(22(16)17-7-5-4-6-8-17)30-12-10-18(15-30)29(2)3/h4-8,18,27H,9-12,14-15H2,1-3H3,(H,31,32)
InChIKeyMBPHKMUQIUMKPF-UHFFFAOYSA-N
XLogP3.38
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid (CID 90839350) is 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid is Cc1c(-c2ccccc2)c(N2CCC(N(C)C)C2)c2oc(CNCCC(=O)O)nc2c1C#N.
What is the InChIKey of 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid?
The InChIKey is MBPHKMUQIUMKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16-19(13-26)23-25(33-20(28-23)14-27-11-9-21(31)32)24(22(16)17-7-5-4-6-8-17)30-12-10-18(15-30)29(2)3/h4-8,18,27H,9-12,14-15H2,1-3H3,(H,31,32).
What are the key properties of 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid?
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid has a molecular weight of 447.54 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 90839350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).