3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C26H36N4O8 — CID 174155383

IUPAC3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CN1CCOCCOCCN(Cc2cccnc2C(=O)O)CCOCCOCC1
InChIInChI=1S/C26H36N4O8/c31-25(32)23-21(3-1-5-27-23)19-29-7-11-35-15-17-37-13-9-30(10-14-38-18-16-36-12-8-29)20-22-4-2-6-28-24(22)26(33)34/h1-6H,7-20H2,(H,31,32)(H,33,34)
InChIKeySEEKYPNMJAIZHW-UHFFFAOYSA-N
MW532.59 g/mol
LogP1.26
Rot. Bonds6

About 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 174155383) has the molecular formula C26H36N4O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
PubChem CID174155383
Molecular FormulaC26H36N4O8
Molecular Weight532.59 g/mol
Exact Mass532.25
IUPAC Name3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CN1CCOCCOCCN(Cc2cccnc2C(=O)O)CCOCCOCC1
InChIInChI=1S/C26H36N4O8/c31-25(32)23-21(3-1-5-27-23)19-29-7-11-35-15-17-37-13-9-30(10-14-38-18-16-36-12-8-29)20-22-4-2-6-28-24(22)26(33)34/h1-6H,7-20H2,(H,31,32)(H,33,34)
InChIKeySEEKYPNMJAIZHW-UHFFFAOYSA-N
XLogP1.26
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-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

3-[(4-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55145932
4-[(2-bromo-3-pyridinyl)methyl]morpholine
CID 23438103
CID 131887032
CID 131887032
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55146885
3-(pyrazol-1-ylmethyl)pyridine-2-carboxylic acid
CID 63073383
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]pyridine-2-carboxylic acid
CID 63074878
4-(quinolin-5-ylmethyl)-1,4-oxazepane
CID 29183639
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid
CID 63151802
3-[[methyl(oxan-4-yl)amino]methyl]pyridine-2-carboxylic acid
CID 63069334
3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile
CID 55209023
3-(2-morpholin-4-yl-2-oxoethoxy)pyridine-2-carboxylic acid
CID 61380057
2-[4-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 173270200

Frequently Asked Questions

What is the IUPAC name of 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 174155383) is 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1ncccc1CN1CCOCCOCCN(Cc2cccnc2C(=O)O)CCOCCOCC1.
What is the InChIKey of 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is SEEKYPNMJAIZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O8/c31-25(32)23-21(3-1-5-27-23)19-29-7-11-35-15-17-37-13-9-30(10-14-38-18-16-36-12-8-29)20-22-4-2-6-28-24(22)26(33)34/h1-6H,7-20H2,(H,31,32)(H,33,34).
What are the key properties of 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 532.59 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 174155383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).