6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

C26H25N3O4 — CID 131441818

IUPAC6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1
InChIInChI=1S/C26H25N3O4/c30-25(31)18-10-11-24(27-16-18)28-12-5-13-29(15-14-28)26(32)33-17-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-11,16,23H,5,12-15,17H2,(H,30,31)
InChIKeyBYWRMTCLZSWKSX-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.24
Rot. Bonds4

About 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (PubChem CID 131441818) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
PubChem CID131441818
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1
InChIInChI=1S/C26H25N3O4/c30-25(31)18-10-11-24(27-16-18)28-12-5-13-29(15-14-28)26(32)33-17-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-11,16,23H,5,12-15,17H2,(H,30,31)
InChIKeyBYWRMTCLZSWKSX-UHFFFAOYSA-N
XLogP4.24
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylic acid
CID 131423946
(2,5-dioxopyrrolidin-1-yl) 9H-fluoren-9-ylmethyl carbonate;6-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid;methyl 6-piperazin-1-ylpyridine-3-carboxylate
CID 159140529
9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide
CID 161006039
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
CID 154856826
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 58896211
1-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazine-1-carbonyl]piperidine-4-carboxylic acid
CID 125423518
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)azepane-1-carboxylate
CID 130858128
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761

Frequently Asked Questions

What is the IUPAC name of 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (CID 131441818) is 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1.
What is the InChIKey of 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The InChIKey is BYWRMTCLZSWKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-25(31)18-10-11-24(27-16-18)28-12-5-13-29(15-14-28)26(32)33-17-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-11,16,23H,5,12-15,17H2,(H,30,31).
What are the key properties of 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 131441818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).