(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C24H31ClN4O4 — CID 76747198

IUPAC(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESO=C(NC1CC1)c1cc(Cl)cnc1NC1CCN(C(=O)OC2C3CC4CC2CC(O)(C4)C3)C1
InChIInChI=1S/C24H31ClN4O4/c25-16-7-19(22(30)28-17-1-2-17)21(26-11-16)27-18-3-4-29(12-18)23(31)33-20-14-5-13-6-15(20)10-24(32,8-13)9-14/h7,11,13-15,17-18,20,32H,1-6,8-10,12H2,(H,26,27)(H,28,30)
InChIKeyXORIXLHPBVURHC-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.19
Rot. Bonds5

About (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 76747198) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID76747198
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Name(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESO=C(NC1CC1)c1cc(Cl)cnc1NC1CCN(C(=O)OC2C3CC4CC2CC(O)(C4)C3)C1
InChIInChI=1S/C24H31ClN4O4/c25-16-7-19(22(30)28-17-1-2-17)21(26-11-16)27-18-3-4-29(12-18)23(31)33-20-14-5-13-6-15(20)10-24(32,8-13)9-14/h7,11,13-15,17-18,20,32H,1-6,8-10,12H2,(H,26,27)(H,28,30)
InChIKeyXORIXLHPBVURHC-UHFFFAOYSA-N
XLogP3.19
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 76747198) is (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is O=C(NC1CC1)c1cc(Cl)cnc1NC1CCN(C(=O)OC2C3CC4CC2CC(O)(C4)C3)C1.
What is the InChIKey of (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is XORIXLHPBVURHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c25-16-7-19(22(30)28-17-1-2-17)21(26-11-16)27-18-3-4-29(12-18)23(31)33-20-14-5-13-6-15(20)10-24(32,8-13)9-14/h7,11,13-15,17-18,20,32H,1-6,8-10,12H2,(H,26,27)(H,28,30).
What are the key properties of (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76747198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).