(5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

C25H30ClN3O5 — CID 6358133

IUPAC(5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(CCNc2cnn(C34C[C@@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC
InChIInChI=1S/C25H30ClN3O5/c1-33-19-4-3-15(8-20(19)34-2)5-6-27-18-13-28-29(22(30)21(18)26)25-11-16-7-17(12-25)10-24(9-16,14-25)23(31)32/h3-4,8,13,16-17,27H,5-7,9-12,14H2,1-2H3,(H,31,32)/t16-,17-,24?,25?/m1/s1
InChIKeyDYUGNECLEKFVCV-IMWZJCIKSA-N
MW487.98 g/mol
LogP3.95
Rot. Bonds8

About (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

(5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 6358133) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID6358133
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name(5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(CCNc2cnn(C34C[C@@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC
InChIInChI=1S/C25H30ClN3O5/c1-33-19-4-3-15(8-20(19)34-2)5-6-27-18-13-28-29(22(30)21(18)26)25-11-16-7-17(12-25)10-24(9-16,14-25)23(31)32/h3-4,8,13,16-17,27H,5-7,9-12,14H2,1-2H3,(H,31,32)/t16-,17-,24?,25?/m1/s1
InChIKeyDYUGNECLEKFVCV-IMWZJCIKSA-N
XLogP3.95
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 6358133) is (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is COc1ccc(CCNc2cnn(C34C[C@@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC.
What is the InChIKey of (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is DYUGNECLEKFVCV-IMWZJCIKSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-33-19-4-3-15(8-20(19)34-2)5-6-27-18-13-28-29(22(30)21(18)26)25-11-16-7-17(12-25)10-24(9-16,14-25)23(31)32/h3-4,8,13,16-17,27H,5-7,9-12,14H2,1-2H3,(H,31,32)/t16-,17-,24?,25?/m1/s1.
What are the key properties of (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
(5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 487.98 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 6358133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).