(3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile

C28H32N4O2 — CID 163871681

IUPAC(3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile
SMILESN#C[C@@H]1CC2CC(C2)N1C(=O)[C@@H](Nc1ccc2ccccc2n1)C12CC3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C28H32N4O2/c29-15-22-10-17-8-21(9-17)32(22)26(33)25(31-24-6-5-20-3-1-2-4-23(20)30-24)27-11-18-7-19(12-27)14-28(34,13-18)16-27/h1-6,17-19,21-22,25,34H,7-14,16H2,(H,30,31)/t17?,18-,19?,21?,22+,25-,27?,28?/m1/s1
InChIKeyPLJCRDWVRWSRJQ-IFUJMCMRSA-N
MW456.59 g/mol
LogP4.25
Rot. Bonds4

About (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile

(3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile (PubChem CID 163871681) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile
PubChem CID163871681
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name(3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile
SMILESN#C[C@@H]1CC2CC(C2)N1C(=O)[C@@H](Nc1ccc2ccccc2n1)C12CC3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C28H32N4O2/c29-15-22-10-17-8-21(9-17)32(22)26(33)25(31-24-6-5-20-3-1-2-4-23(20)30-24)27-11-18-7-19(12-27)14-28(34,13-18)16-27/h1-6,17-19,21-22,25,34H,7-14,16H2,(H,30,31)/t17?,18-,19?,21?,22+,25-,27?,28?/m1/s1
InChIKeyPLJCRDWVRWSRJQ-IFUJMCMRSA-N
XLogP4.25
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile?
The IUPAC name of (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile (CID 163871681) is (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile.
What is the SMILES notation for (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile?
The canonical SMILES for (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile is N#C[C@@H]1CC2CC(C2)N1C(=O)[C@@H](Nc1ccc2ccccc2n1)C12CC3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile?
The InChIKey is PLJCRDWVRWSRJQ-IFUJMCMRSA-N. The full InChI is InChI=1S/C28H32N4O2/c29-15-22-10-17-8-21(9-17)32(22)26(33)25(31-24-6-5-20-3-1-2-4-23(20)30-24)27-11-18-7-19(12-27)14-28(34,13-18)16-27/h1-6,17-19,21-22,25,34H,7-14,16H2,(H,30,31)/t17?,18-,19?,21?,22+,25-,27?,28?/m1/s1.
What are the key properties of (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile?
(3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile has a molecular weight of 456.59 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-[(7R)-3-hydroxy-1-adamantyl]-2-(quinolin-2-ylamino)acetyl]-2-azabicyclo[3.1.1]heptane-3-carbonitrile is sourced from PubChem (CID 163871681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).