2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride

C28H40Cl2N4O2 — CID 69073345

IUPAC2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride
SMILESCc1ccc2nc(N3CC[C@H](NCCO)C3)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2.Cl.Cl
InChIInChI=1S/C28H38N4O2.2ClH/c1-18-2-4-24-23(3-5-25(30-24)32-8-6-22(17-32)29-7-9-33)27(18)31-26(34)16-28-13-19-10-20(14-28)12-21(11-19)15-28;;/h2-5,19-22,29,33H,6-17H2,1H3,(H,31,34);2*1H/t19?,20?,21?,22-,28?;;/m0../s1
InChIKeyRBFGZIVKESPGLQ-VPVZCQHXSA-N
MW535.56 g/mol
LogP5.09
Rot. Bonds7

About 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride

2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride (PubChem CID 69073345) has the molecular formula C28H40Cl2N4O2 and a molecular weight of 535.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride
PubChem CID69073345
Molecular FormulaC28H40Cl2N4O2
Molecular Weight535.56 g/mol
Exact Mass534.25
IUPAC Name2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride
SMILESCc1ccc2nc(N3CC[C@H](NCCO)C3)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2.Cl.Cl
InChIInChI=1S/C28H38N4O2.2ClH/c1-18-2-4-24-23(3-5-25(30-24)32-8-6-22(17-32)29-7-9-33)27(18)31-26(34)16-28-13-19-10-20(14-28)12-21(11-19)15-28;;/h2-5,19-22,29,33H,6-17H2,1H3,(H,31,34);2*1H/t19?,20?,21?,22-,28?;;/m0../s1
InChIKeyRBFGZIVKESPGLQ-VPVZCQHXSA-N
XLogP5.09
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride?
The IUPAC name of 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride (CID 69073345) is 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride is Cc1ccc2nc(N3CC[C@H](NCCO)C3)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2.Cl.Cl.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride?
The InChIKey is RBFGZIVKESPGLQ-VPVZCQHXSA-N. The full InChI is InChI=1S/C28H38N4O2.2ClH/c1-18-2-4-24-23(3-5-25(30-24)32-8-6-22(17-32)29-7-9-33)27(18)31-26(34)16-28-13-19-10-20(14-28)12-21(11-19)15-28;;/h2-5,19-22,29,33H,6-17H2,1H3,(H,31,34);2*1H/t19?,20?,21?,22-,28?;;/m0../s1.
What are the key properties of 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride?
2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride has a molecular weight of 535.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride is sourced from PubChem (CID 69073345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).