2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride

C33H38Cl2N4O4 — CID 66720951

IUPAC2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
SMILESCN(C)CCCOc1cc(-c2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)ccc2-c2ccncc2)ccc1Cl.Cl
InChIInChI=1S/C33H37ClN4O4.ClH/c1-38(2)12-3-13-42-29-19-23(4-6-27(29)34)30-26(22-8-10-35-11-9-22)5-7-28(36-30)31(39)37-33(32(40)41)24-15-20-14-21(17-24)18-25(33)16-20;/h4-11,19-21,24-25H,3,12-18H2,1-2H3,(H,37,39)(H,40,41);1H
InChIKeyIGEDQKVWIKRFSQ-UHFFFAOYSA-N
MW625.60 g/mol
LogP6.23
Rot. Bonds10

About 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride

2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride (PubChem CID 66720951) has the molecular formula C33H38Cl2N4O4 and a molecular weight of 625.60 g/mol. Its IUPAC name is 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
PubChem CID66720951
Molecular FormulaC33H38Cl2N4O4
Molecular Weight625.60 g/mol
Exact Mass624.23
IUPAC Name2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
SMILESCN(C)CCCOc1cc(-c2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)ccc2-c2ccncc2)ccc1Cl.Cl
InChIInChI=1S/C33H37ClN4O4.ClH/c1-38(2)12-3-13-42-29-19-23(4-6-27(29)34)30-26(22-8-10-35-11-9-22)5-7-28(36-30)31(39)37-33(32(40)41)24-15-20-14-21(17-24)18-25(33)16-20;/h4-11,19-21,24-25H,3,12-18H2,1-2H3,(H,37,39)(H,40,41);1H
InChIKeyIGEDQKVWIKRFSQ-UHFFFAOYSA-N
XLogP6.23
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.60
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride (CID 66720951) is 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride is CN(C)CCCOc1cc(-c2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)ccc2-c2ccncc2)ccc1Cl.Cl.
What is the InChIKey of 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
The InChIKey is IGEDQKVWIKRFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O4.ClH/c1-38(2)12-3-13-42-29-19-23(4-6-27(29)34)30-26(22-8-10-35-11-9-22)5-7-28(36-30)31(39)37-33(32(40)41)24-15-20-14-21(17-24)18-25(33)16-20;/h4-11,19-21,24-25H,3,12-18H2,1-2H3,(H,37,39)(H,40,41);1H.
What are the key properties of 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride has a molecular weight of 625.60 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 66720951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).