4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid

C25H27N3O4 — CID 15995636

IUPAC4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid
SMILESCC1CC(C)CN(c2cc(NCCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C25H27N3O4/c1-14-10-15(2)13-28(12-14)19-11-18(26-9-5-8-20(29)30)21-22-23(19)27-32-25(22)17-7-4-3-6-16(17)24(21)31/h3-4,6-7,11,14-15,26H,5,8-10,12-13H2,1-2H3,(H,29,30)
InChIKeyICKJYJIRMIKHLF-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.80
Rot. Bonds6

About 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid

4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid (PubChem CID 15995636) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid
PubChem CID15995636
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid
SMILESCC1CC(C)CN(c2cc(NCCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C25H27N3O4/c1-14-10-15(2)13-28(12-14)19-11-18(26-9-5-8-20(29)30)21-22-23(19)27-32-25(22)17-7-4-3-6-16(17)24(21)31/h3-4,6-7,11,14-15,26H,5,8-10,12-13H2,1-2H3,(H,29,30)
InChIKeyICKJYJIRMIKHLF-UHFFFAOYSA-N
XLogP4.80
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid?
The IUPAC name of 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid (CID 15995636) is 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid?
The canonical SMILES for 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid is CC1CC(C)CN(c2cc(NCCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1.
What is the InChIKey of 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid?
The InChIKey is ICKJYJIRMIKHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-14-10-15(2)13-28(12-14)19-11-18(26-9-5-8-20(29)30)21-22-23(19)27-32-25(22)17-7-4-3-6-16(17)24(21)31/h3-4,6-7,11,14-15,26H,5,8-10,12-13H2,1-2H3,(H,29,30).
What are the key properties of 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid?
4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid has a molecular weight of 433.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid is sourced from PubChem (CID 15995636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).