(5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C22H27N5O3 — CID 52943442

IUPAC(5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1cccnc1N[C@H]1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18?,22?/m0/s1
InChIKeyBNIGHFUMARRMFX-RMCVJFMTSA-N
MW409.49 g/mol
LogP2.26
Rot. Bonds4

About (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 52943442) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID52943442
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1cccnc1N[C@H]1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18?,22?/m0/s1
InChIKeyBNIGHFUMARRMFX-RMCVJFMTSA-N
XLogP2.26
TPSA121.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 52943442) is (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is N#Cc1cccnc1N[C@H]1CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1.
What is the InChIKey of (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is BNIGHFUMARRMFX-RMCVJFMTSA-N. The full InChI is InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18?,22?/m0/s1.
What are the key properties of (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52943442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).